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/IDI2-AS1_HuR_2-a177057c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR_2-a177057c/inputs/seq.fa: 1 curr_seq: _GCAUGGCUAUGGUGAGGAAGAGCUCUGCACUGGGCAAGGAAGUUGGCCGUCGAGUGAAGGAAAUGGUGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAUGGCUAUGGUGAGGAAGAGCUCUGCACUGGGCAAGGAAGUUGGCCGUCGAGUGAAGGAAAUGGUGAU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/IDI2-AS1_HuR_2-a177057c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR_2-a177057c/inputs/seq.fa: 1 curr_seq: _GCAUGGCUAUGGUGAGGAAGAGCUCUGCACUGGGCAAGGAAGUUGGCCGUCGAGUGAAGGAAAUGGUGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAUGGCUAUGGUGAGGAAGAGCUCUGCACUGGGCAAGGAAGUUGGCCGUCGAGUGAAGGAAAUGGUGAU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/IDI2-AS1_HuR_2-a177057c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR_2-a177057c/inputs/seq.fa: 1 curr_seq: _GCAUGGCUAUGGUGAGGAAGAGCUCUGCACUGGGCAAGGAAGUUGGCCGUCGAGUGAAGGAAAUGGUGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAUGGCUAUGGUGAGGAAGAGCUCUGCACUGGGCAAGGAAGUUGGCCGUCGAGUGAAGGAAAUGGUGAU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/IDI2-AS1_HuR_2-a177057c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR_2-a177057c/inputs/seq.fa: 1 curr_seq: _GCAUGGCUAUGGUGAGGAAGAGCUCUGCACUGGGCAAGGAAGUUGGCCGUCGAGUGAAGGAAAUGGUGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAUGGCUAUGGUGAGGAAGAGCUCUGCACUGGGCAAGGAAGUUGGCCGUCGAGUGAAGGAAAUGGUGAU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/IDI2-AS1_HuR_2-a177057c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR_2-a177057c/inputs/seq.fa: 1 curr_seq: _GCAUGGCUAUGGUGAGGAAGAGCUCUGCACUGGGCAAGGAAGUUGGCCGUCGAGUGAAGGAAAUGGUGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAUGGCUAUGGUGAGGAAGAGCUCUGCACUGGGCAAGGAAGUUGGCCGUCGAGUGAAGGAAAUGGUGAU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/IDI2-AS1_HuR_2-a177057c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR_2-a177057c/inputs/seq.fa: 1 curr_seq: _GCAUGGCUAUGGUGAGGAAGAGCUCUGCACUGGGCAAGGAAGUUGGCCGUCGAGUGAAGGAAAUGGUGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAUGGCUAUGGUGAGGAAGAGCUCUGCACUGGGCAAGGAAGUUGGCCGUCGAGUGAAGGAAAUGGUGAU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/IDI2-AS1_HuR_2-a177057c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR_2-a177057c/inputs/seq.fa: 1 curr_seq: _GCAUGGCUAUGGUGAGGAAGAGCUCUGCACUGGGCAAGGAAGUUGGCCGUCGAGUGAAGGAAAUGGUGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAUGGCUAUGGUGAGGAAGAGCUCUGCACUGGGCAAGGAAGUUGGCCGUCGAGUGAAGGAAAUGGUGAU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/IDI2-AS1_HuR_2-a177057c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR_2-a177057c/inputs/seq.fa: 1 curr_seq: _GCAUGGCUAUGGUGAGGAAGAGCUCUGCACUGGGCAAGGAAGUUGGCCGUCGAGUGAAGGAAAUGGUGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAUGGCUAUGGUGAGGAAGAGCUCUGCACUGGGCAAGGAAGUUGGCCGUCGAGUGAAGGAAAUGGUGAU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/IDI2-AS1_HuR_2-a177057c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR_2-a177057c/inputs/seq.fa: 1 curr_seq: _GCAUGGCUAUGGUGAGGAAGAGCUCUGCACUGGGCAAGGAAGUUGGCCGUCGAGUGAAGGAAAUGGUGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAUGGCUAUGGUGAGGAAGAGCUCUGCACUGGGCAAGGAAGUUGGCCGUCGAGUGAAGGAAAUGGUGAU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/IDI2-AS1_HuR_2-a177057c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IDI2-AS1_HuR_2-a177057c/inputs/seq.fa: 1 curr_seq: _GCAUGGCUAUGGUGAGGAAGAGCUCUGCACUGGGCAAGGAAGUUGGCCGUCGAGUGAAGGAAAUGGUGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAUGGCUAUGGUGAGGAAGAGCUCUGCACUGGGCAAGGAAGUUGGCCGUCGAGUGAAGGAAAUGGUGAU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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: -283.943813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.943813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.943813 (E_RNA) where: Base-Base interactions energy: -11.198 where: short stacking energy: -11.198 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -283.943813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.943813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.943813 (E_RNA) where: Base-Base interactions energy: -11.198 where: short stacking energy: -11.198 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -283.943813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.943813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.943813 (E_RNA) where: Base-Base interactions energy: -11.198 where: short stacking energy: -11.198 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -283.943813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.943813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.943813 (E_RNA) where: Base-Base interactions energy: -11.198 where: short stacking energy: -11.198 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -283.943813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.943813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.943813 (E_RNA) where: Base-Base interactions energy: -11.198 where: short stacking energy: -11.198 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -283.943813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.943813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.943813 (E_RNA) where: Base-Base interactions energy: -11.198 where: short stacking energy: -11.198 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -283.943813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.943813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.943813 (E_RNA) where: Base-Base interactions energy: -11.198 where: short stacking energy: -11.198 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -283.943813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.943813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.943813 (E_RNA) where: Base-Base interactions energy: -11.198 where: short stacking energy: -11.198 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -283.943813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.943813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.943813 (E_RNA) where: Base-Base interactions energy: -11.198 where: short stacking energy: -11.198 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -283.943813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.943813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.943813 (E_RNA) where: Base-Base interactions energy: -11.198 where: short stacking energy: -11.198 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -391.434333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.434333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.434333 (E_RNA) where: Base-Base interactions energy: -180.571 where: short stacking energy: -180.571 Base-Backbone interact. energy: -0.134 local terms energy: -210.729657 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -41.921 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: 2 Temperature: 0.950000 Total energy: -388.400431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.400431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.400431 (E_RNA) where: Base-Base interactions energy: -169.147 where: short stacking energy: -169.147 Base-Backbone interact. energy: -0.220 local terms energy: -219.033916 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -51.162 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -385.079093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.079093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.079093 (E_RNA) where: Base-Base interactions energy: -199.286 where: short stacking energy: -140.000 Base-Backbone interact. energy: -0.006 local terms energy: -185.787099 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -29.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -320.081563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.081563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.081563 (E_RNA) where: Base-Base interactions energy: -142.808 where: short stacking energy: -141.953 Base-Backbone interact. energy: 0.690 local terms energy: -177.963704 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -20.842 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -315.009084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.009084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.009084 (E_RNA) where: Base-Base interactions energy: -140.483 where: short stacking energy: -137.598 Base-Backbone interact. energy: -0.195 local terms energy: -174.331155 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -25.608 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -283.618385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.618385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.618385 (E_RNA) where: Base-Base interactions energy: -12.422 where: short stacking energy: -12.422 Base-Backbone interact. energy: -0.000 local terms energy: -271.195833 where: bonds (distance) C4'-P energy: -67.423 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -58.680 tors. eta vs tors. theta energy: -31.073 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -297.599935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.599935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.599935 (E_RNA) where: Base-Base interactions energy: -149.165 where: short stacking energy: -100.201 Base-Backbone interact. energy: -0.752 local terms energy: -147.682907 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -5.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -283.357040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.357040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.357040 (E_RNA) where: Base-Base interactions energy: -12.422 where: short stacking energy: -12.422 Base-Backbone interact. energy: -0.000 local terms energy: -270.934538 where: bonds (distance) C4'-P energy: -67.423 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -58.717 tors. eta vs tors. theta energy: -30.774 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -283.594444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.594444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.594444 (E_RNA) where: Base-Base interactions energy: -12.422 where: short stacking energy: -12.422 Base-Backbone interact. energy: -0.000 local terms energy: -271.171969 where: bonds (distance) C4'-P energy: -67.423 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -58.717 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -283.950116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.950116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.950116 (E_RNA) where: Base-Base interactions energy: -12.422 where: short stacking energy: -12.422 Base-Backbone interact. energy: -0.000 local terms energy: -271.527671 where: bonds (distance) C4'-P energy: -67.779 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -58.717 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -410.031390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.031390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.031390 (E_RNA) where: Base-Base interactions energy: -201.586 where: short stacking energy: -186.915 Base-Backbone interact. energy: -0.173 local terms energy: -208.272138 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -400.520534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.520534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.520534 (E_RNA) where: Base-Base interactions energy: -205.045 where: short stacking energy: -175.749 Base-Backbone interact. energy: -0.559 local terms energy: -194.917018 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -417.260660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.260660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.260660 (E_RNA) where: Base-Base interactions energy: -227.137 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.510 local terms energy: -189.613834 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -344.837690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.837690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.837690 (E_RNA) where: Base-Base interactions energy: -152.881 where: short stacking energy: -140.145 Base-Backbone interact. energy: -0.511 local terms energy: -191.445517 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -24.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -285.672826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.672826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.672826 (E_RNA) where: Base-Base interactions energy: -112.268 where: short stacking energy: -106.401 Base-Backbone interact. energy: -0.491 local terms energy: -172.913389 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -358.971723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.971723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.971723 (E_RNA) where: Base-Base interactions energy: -195.534 where: short stacking energy: -129.156 Base-Backbone interact. energy: -0.353 local terms energy: -163.084882 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -19.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -260.743477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.743477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.743477 (E_RNA) where: Base-Base interactions energy: -119.393 where: short stacking energy: -104.787 Base-Backbone interact. energy: -0.769 local terms energy: -140.581781 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -18.778 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -240.055204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.055204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.055204 (E_RNA) where: Base-Base interactions energy: -98.385 where: short stacking energy: -89.780 Base-Backbone interact. energy: 1.135 local terms energy: -142.804919 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -8.903 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -224.694583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.694583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.694583 (E_RNA) where: Base-Base interactions energy: -90.001 where: short stacking energy: -81.144 Base-Backbone interact. energy: -0.838 local terms energy: -133.855856 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -4.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -195.538635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.538635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.538635 (E_RNA) where: Base-Base interactions energy: -67.679 where: short stacking energy: -48.793 Base-Backbone interact. energy: 2.116 local terms energy: -129.975526 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: 4.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -454.152334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.152334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.152334 (E_RNA) where: Base-Base interactions energy: -225.205 where: short stacking energy: -202.516 Base-Backbone interact. energy: -0.066 local terms energy: -228.881844 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -35.695 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: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -488.786080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.786080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.786080 (E_RNA) where: Base-Base interactions energy: -283.248 where: short stacking energy: -181.054 Base-Backbone interact. energy: -0.916 local terms energy: -204.621999 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -42.802 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: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -452.774243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.774243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.774243 (E_RNA) where: Base-Base interactions energy: -262.113 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.066 local terms energy: -190.595204 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -28.811 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: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -320.254230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.254230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.254230 (E_RNA) where: Base-Base interactions energy: -157.181 where: short stacking energy: -109.164 Base-Backbone interact. energy: -0.520 local terms energy: -162.553416 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -16.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -403.598525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.598525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.598525 (E_RNA) where: Base-Base interactions energy: -218.588 where: short stacking energy: -141.137 Base-Backbone interact. energy: -1.485 local terms energy: -183.525766 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -31.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -310.362222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.362222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.362222 (E_RNA) where: Base-Base interactions energy: -153.425 where: short stacking energy: -92.241 Base-Backbone interact. energy: -1.367 local terms energy: -155.569863 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -5.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -251.025950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.025950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.025950 (E_RNA) where: Base-Base interactions energy: -111.147 where: short stacking energy: -81.891 Base-Backbone interact. energy: -1.041 local terms energy: -138.838533 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -7.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -262.962106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.962106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.962106 (E_RNA) where: Base-Base interactions energy: -103.369 where: short stacking energy: -94.188 Base-Backbone interact. energy: -0.476 local terms energy: -159.116867 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -23.629 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: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -247.353472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.353472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.353472 (E_RNA) where: Base-Base interactions energy: -118.791 where: short stacking energy: -80.621 Base-Backbone interact. energy: 0.839 local terms energy: -129.401879 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: 8.015 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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -196.151120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.151120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.151120 (E_RNA) where: Base-Base interactions energy: -65.609 where: short stacking energy: -53.436 Base-Backbone interact. energy: -0.568 local terms energy: -129.974084 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: 12.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -447.701237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.701237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.701237 (E_RNA) where: Base-Base interactions energy: -239.958 where: short stacking energy: -178.273 Base-Backbone interact. energy: -0.783 local terms energy: -206.959558 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -533.228475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.228475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.228475 (E_RNA) where: Base-Base interactions energy: -340.583 where: short stacking energy: -172.951 Base-Backbone interact. energy: 1.021 local terms energy: -193.666083 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -459.061687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.061687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.061687 (E_RNA) where: Base-Base interactions energy: -252.906 where: short stacking energy: -167.757 Base-Backbone interact. energy: -0.424 local terms energy: -205.731674 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -37.183 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: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -477.727492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.727492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.727492 (E_RNA) where: Base-Base interactions energy: -290.712 where: short stacking energy: -159.800 Base-Backbone interact. energy: 2.012 local terms energy: -189.027179 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -400.409997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.409997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.409997 (E_RNA) where: Base-Base interactions energy: -225.937 where: short stacking energy: -120.919 Base-Backbone interact. energy: 1.674 local terms energy: -176.147698 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -28.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -349.696631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.696631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.696631 (E_RNA) where: Base-Base interactions energy: -196.683 where: short stacking energy: -98.271 Base-Backbone interact. energy: -1.494 local terms energy: -151.519267 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -10.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -357.344663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.344663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.344663 (E_RNA) where: Base-Base interactions energy: -196.890 where: short stacking energy: -120.284 Base-Backbone interact. energy: 1.920 local terms energy: -162.375281 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -240.825318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.825318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.825318 (E_RNA) where: Base-Base interactions energy: -107.200 where: short stacking energy: -98.296 Base-Backbone interact. energy: -0.846 local terms energy: -132.779767 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -9.531 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: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -227.796250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.796250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.796250 (E_RNA) where: Base-Base interactions energy: -71.224 where: short stacking energy: -59.544 Base-Backbone interact. energy: -0.428 local terms energy: -156.144507 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -9.677 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: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -201.260948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.260948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.260948 (E_RNA) where: Base-Base interactions energy: -70.842 where: short stacking energy: -63.674 Base-Backbone interact. energy: -1.039 local terms energy: -129.380491 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -3.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -594.519196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.519196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.519196 (E_RNA) where: Base-Base interactions energy: -376.152 where: short stacking energy: -197.323 Base-Backbone interact. energy: -4.825 local terms energy: -213.541647 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -454.752619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.752619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.752619 (E_RNA) where: Base-Base interactions energy: -257.419 where: short stacking energy: -174.093 Base-Backbone interact. energy: -2.694 local terms energy: -194.640010 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -33.489 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: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -511.273679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.273679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.273679 (E_RNA) where: Base-Base interactions energy: -316.409 where: short stacking energy: -161.580 Base-Backbone interact. energy: -1.593 local terms energy: -193.272059 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -28.440 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: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -408.386138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.386138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.386138 (E_RNA) where: Base-Base interactions energy: -221.006 where: short stacking energy: -126.565 Base-Backbone interact. energy: 1.772 local terms energy: -189.152589 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -426.101354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.101354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.101354 (E_RNA) where: Base-Base interactions energy: -253.408 where: short stacking energy: -136.680 Base-Backbone interact. energy: -1.795 local terms energy: -170.898042 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -27.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -424.858562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.858562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.858562 (E_RNA) where: Base-Base interactions energy: -244.376 where: short stacking energy: -143.201 Base-Backbone interact. energy: -0.273 local terms energy: -180.209784 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -22.646 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: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -385.748271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.748271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.748271 (E_RNA) where: Base-Base interactions energy: -214.918 where: short stacking energy: -117.601 Base-Backbone interact. energy: -0.440 local terms energy: -170.390568 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -21.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -229.058970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.058970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.058970 (E_RNA) where: Base-Base interactions energy: -104.687 where: short stacking energy: -78.189 Base-Backbone interact. energy: 0.639 local terms energy: -125.010764 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: 1.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -223.606542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.606542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.606542 (E_RNA) where: Base-Base interactions energy: -91.384 where: short stacking energy: -73.463 Base-Backbone interact. energy: -0.650 local terms energy: -131.572077 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: 1.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -201.797865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.797865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.797865 (E_RNA) where: Base-Base interactions energy: -84.211 where: short stacking energy: -43.872 Base-Backbone interact. energy: -0.652 local terms energy: -116.933936 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: 9.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -602.429005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.429005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.429005 (E_RNA) where: Base-Base interactions energy: -385.184 where: short stacking energy: -205.487 Base-Backbone interact. energy: -0.662 local terms energy: -216.582734 where: bonds (distance) C4'-P energy: -53.147 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -549.628300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.628300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.628300 (E_RNA) where: Base-Base interactions energy: -352.407 where: short stacking energy: -172.592 Base-Backbone interact. energy: -1.981 local terms energy: -195.239720 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -36.489 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: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -455.547168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.547168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.547168 (E_RNA) where: Base-Base interactions energy: -261.540 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.596 local terms energy: -193.411057 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -29.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -436.757647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.757647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.757647 (E_RNA) where: Base-Base interactions energy: -251.631 where: short stacking energy: -143.177 Base-Backbone interact. energy: -2.463 local terms energy: -182.664461 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -471.538826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.538826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.538826 (E_RNA) where: Base-Base interactions energy: -294.828 where: short stacking energy: -146.629 Base-Backbone interact. energy: -0.495 local terms energy: -176.215870 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -423.071230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.071230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.071230 (E_RNA) where: Base-Base interactions energy: -239.271 where: short stacking energy: -131.400 Base-Backbone interact. energy: -1.108 local terms energy: -182.692212 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -30.213 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: 7 Temperature: 1.200000 Total energy: -401.885323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.885323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.885323 (E_RNA) where: Base-Base interactions energy: -224.543 where: short stacking energy: -111.406 Base-Backbone interact. energy: 1.831 local terms energy: -179.173606 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -17.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -236.860518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.860518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.860518 (E_RNA) where: Base-Base interactions energy: -96.097 where: short stacking energy: -89.212 Base-Backbone interact. energy: -0.400 local terms energy: -140.363917 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -4.710 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: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -233.782318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.782318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.782318 (E_RNA) where: Base-Base interactions energy: -96.339 where: short stacking energy: -83.738 Base-Backbone interact. energy: -1.045 local terms energy: -136.397700 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -3.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -203.247920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.247920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.247920 (E_RNA) where: Base-Base interactions energy: -83.398 where: short stacking energy: -60.365 Base-Backbone interact. energy: -0.674 local terms energy: -119.176749 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: 6.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -616.961236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.961236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.961236 (E_RNA) where: Base-Base interactions energy: -389.264 where: short stacking energy: -185.688 Base-Backbone interact. energy: -1.576 local terms energy: -226.121124 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -48.651 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: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -586.642928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.642928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.642928 (E_RNA) where: Base-Base interactions energy: -369.723 where: short stacking energy: -192.588 Base-Backbone interact. energy: -2.577 local terms energy: -214.343502 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -46.957 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: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -507.756068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.756068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.756068 (E_RNA) where: Base-Base interactions energy: -305.386 where: short stacking energy: -161.537 Base-Backbone interact. energy: -1.131 local terms energy: -201.239157 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -31.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -423.089387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.089387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.089387 (E_RNA) where: Base-Base interactions energy: -230.576 where: short stacking energy: -153.204 Base-Backbone interact. energy: -1.219 local terms energy: -191.294319 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -31.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -481.535233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.535233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.535233 (E_RNA) where: Base-Base interactions energy: -302.289 where: short stacking energy: -129.784 Base-Backbone interact. energy: -2.390 local terms energy: -176.856281 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -442.677457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.677457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.677457 (E_RNA) where: Base-Base interactions energy: -263.847 where: short stacking energy: -135.075 Base-Backbone interact. energy: 1.724 local terms energy: -180.553889 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -28.890 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: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -369.897702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.897702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.897702 (E_RNA) where: Base-Base interactions energy: -219.952 where: short stacking energy: -118.937 Base-Backbone interact. energy: 2.499 local terms energy: -152.444455 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -20.981 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: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -226.602573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.602573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.602573 (E_RNA) where: Base-Base interactions energy: -81.684 where: short stacking energy: -63.914 Base-Backbone interact. energy: -0.144 local terms energy: -144.774246 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -8.568 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: 8 Temperature: 1.300000 Total energy: -225.926123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.926123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.926123 (E_RNA) where: Base-Base interactions energy: -88.290 where: short stacking energy: -70.945 Base-Backbone interact. energy: -0.864 local terms energy: -136.771825 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: 7.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -207.110680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.110680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.110680 (E_RNA) where: Base-Base interactions energy: -74.538 where: short stacking energy: -53.503 Base-Backbone interact. energy: 1.613 local terms energy: -134.185136 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: 6.859 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: 9 Temperature: 0.900000 Total energy: -630.599131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.599131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.599131 (E_RNA) where: Base-Base interactions energy: -406.913 where: short stacking energy: -197.618 Base-Backbone interact. energy: -0.555 local terms energy: -223.130925 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -48.818 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: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -603.098433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.098433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.098433 (E_RNA) where: Base-Base interactions energy: -390.355 where: short stacking energy: -191.380 Base-Backbone interact. energy: -3.544 local terms energy: -209.200039 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -501.749835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.749835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.749835 (E_RNA) where: Base-Base interactions energy: -308.597 where: short stacking energy: -173.211 Base-Backbone interact. energy: 0.975 local terms energy: -194.128595 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -537.492546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.492546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.492546 (E_RNA) where: Base-Base interactions energy: -339.338 where: short stacking energy: -155.323 Base-Backbone interact. energy: -1.060 local terms energy: -197.094620 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -352.352605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.352605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.352605 (E_RNA) where: Base-Base interactions energy: -183.921 where: short stacking energy: -128.856 Base-Backbone interact. energy: -0.422 local terms energy: -168.009555 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -15.005 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: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -419.786681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.786681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.786681 (E_RNA) where: Base-Base interactions energy: -258.502 where: short stacking energy: -139.879 Base-Backbone interact. energy: -0.714 local terms energy: -160.570970 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -18.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -365.681755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.681755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.681755 (E_RNA) where: Base-Base interactions energy: -202.072 where: short stacking energy: -112.222 Base-Backbone interact. energy: 1.141 local terms energy: -164.749936 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -24.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -249.059809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.059809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.059809 (E_RNA) where: Base-Base interactions energy: -110.825 where: short stacking energy: -98.109 Base-Backbone interact. energy: -0.477 local terms energy: -137.757516 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -15.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -235.413151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.413151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.413151 (E_RNA) where: Base-Base interactions energy: -83.969 where: short stacking energy: -72.050 Base-Backbone interact. energy: -0.773 local terms energy: -150.670974 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -6.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -201.691859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.691859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.691859 (E_RNA) where: Base-Base interactions energy: -73.285 where: short stacking energy: -73.285 Base-Backbone interact. energy: -0.585 local terms energy: -127.822150 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: 4.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -634.404113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.404113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.404113 (E_RNA) where: Base-Base interactions energy: -410.917 where: short stacking energy: -195.107 Base-Backbone interact. energy: -1.230 local terms energy: -222.257271 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -53.757 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -596.064197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.064197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.064197 (E_RNA) where: Base-Base interactions energy: -384.697 where: short stacking energy: -190.141 Base-Backbone interact. energy: -1.605 local terms energy: -209.761473 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -570.794039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.794039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.794039 (E_RNA) where: Base-Base interactions energy: -348.406 where: short stacking energy: -170.205 Base-Backbone interact. energy: -1.810 local terms energy: -220.578346 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -496.395960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.395960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.395960 (E_RNA) where: Base-Base interactions energy: -295.130 where: short stacking energy: -162.598 Base-Backbone interact. energy: -0.234 local terms energy: -201.032262 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -35.478 tors. eta vs tors. theta energy: -31.836 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: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -503.543807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.543807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.543807 (E_RNA) where: Base-Base interactions energy: -292.388 where: short stacking energy: -152.467 Base-Backbone interact. energy: -3.479 local terms energy: -207.677343 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -321.911122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.911122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.911122 (E_RNA) where: Base-Base interactions energy: -145.640 where: short stacking energy: -105.845 Base-Backbone interact. energy: -0.311 local terms energy: -175.959927 where: bonds (distance) C4'-P energy: -50.868 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -18.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -451.441008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.441008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.441008 (E_RNA) where: Base-Base interactions energy: -263.363 where: short stacking energy: -153.522 Base-Backbone interact. energy: 1.429 local terms energy: -189.507271 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -256.896336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.896336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.896336 (E_RNA) where: Base-Base interactions energy: -129.317 where: short stacking energy: -94.736 Base-Backbone interact. energy: -0.602 local terms energy: -126.977929 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -7.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -236.363256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.363256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.363256 (E_RNA) where: Base-Base interactions energy: -108.942 where: short stacking energy: -87.239 Base-Backbone interact. energy: -1.056 local terms energy: -126.364989 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -3.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -197.136972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.136972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.136972 (E_RNA) where: Base-Base interactions energy: -70.520 where: short stacking energy: -41.244 Base-Backbone interact. energy: -0.993 local terms energy: -125.623972 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: 15.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -642.652299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.652299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.652299 (E_RNA) where: Base-Base interactions energy: -404.734 where: short stacking energy: -205.602 Base-Backbone interact. energy: -1.438 local terms energy: -236.480705 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -592.438258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.438258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.438258 (E_RNA) where: Base-Base interactions energy: -372.358 where: short stacking energy: -191.176 Base-Backbone interact. energy: -1.596 local terms energy: -218.483405 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -55.421 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: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -556.215561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.215561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.215561 (E_RNA) where: Base-Base interactions energy: -339.714 where: short stacking energy: -180.998 Base-Backbone interact. energy: -0.367 local terms energy: -216.134517 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -38.650 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: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -493.480143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.480143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.480143 (E_RNA) where: Base-Base interactions energy: -315.623 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.697 local terms energy: -177.160965 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -29.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -506.015533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.015533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.015533 (E_RNA) where: Base-Base interactions energy: -328.934 where: short stacking energy: -139.719 Base-Backbone interact. energy: -2.139 local terms energy: -174.942416 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -405.669912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.669912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.669912 (E_RNA) where: Base-Base interactions energy: -232.203 where: short stacking energy: -142.287 Base-Backbone interact. energy: 0.963 local terms energy: -174.430570 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -335.672540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.672540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.672540 (E_RNA) where: Base-Base interactions energy: -175.399 where: short stacking energy: -106.652 Base-Backbone interact. energy: -1.275 local terms energy: -158.998815 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -16.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -237.850258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.850258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.850258 (E_RNA) where: Base-Base interactions energy: -105.997 where: short stacking energy: -96.182 Base-Backbone interact. energy: 1.437 local terms energy: -133.290245 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -7.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -220.744767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.744767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.744767 (E_RNA) where: Base-Base interactions energy: -86.459 where: short stacking energy: -79.443 Base-Backbone interact. energy: -1.660 local terms energy: -132.625218 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: 0.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -215.918629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.918629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.918629 (E_RNA) where: Base-Base interactions energy: -95.301 where: short stacking energy: -71.090 Base-Backbone interact. energy: 4.134 local terms energy: -124.751263 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: 3.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -628.987842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.987842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.987842 (E_RNA) where: Base-Base interactions energy: -392.585 where: short stacking energy: -201.279 Base-Backbone interact. energy: -2.882 local terms energy: -233.520766 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -583.493492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.493492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.493492 (E_RNA) where: Base-Base interactions energy: -358.446 where: short stacking energy: -203.590 Base-Backbone interact. energy: -1.819 local terms energy: -223.228286 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -50.609 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: 12 Temperature: 1.000000 Total energy: -578.469886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.469886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.469886 (E_RNA) where: Base-Base interactions energy: -376.832 where: short stacking energy: -198.613 Base-Backbone interact. energy: -0.815 local terms energy: -200.823644 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -30.634 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: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -501.195372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.195372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.195372 (E_RNA) where: Base-Base interactions energy: -314.533 where: short stacking energy: -156.871 Base-Backbone interact. energy: -0.460 local terms energy: -186.202226 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -38.665 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: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -478.823539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.823539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.823539 (E_RNA) where: Base-Base interactions energy: -303.761 where: short stacking energy: -141.775 Base-Backbone interact. energy: -0.431 local terms energy: -174.631904 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -30.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -379.388852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.388852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.388852 (E_RNA) where: Base-Base interactions energy: -224.082 where: short stacking energy: -108.304 Base-Backbone interact. energy: -2.637 local terms energy: -152.669870 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -16.417 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: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -365.918168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.918168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.918168 (E_RNA) where: Base-Base interactions energy: -194.674 where: short stacking energy: -113.688 Base-Backbone interact. energy: -0.018 local terms energy: -171.225623 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -18.915 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: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -223.544360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.544360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.544360 (E_RNA) where: Base-Base interactions energy: -82.807 where: short stacking energy: -74.342 Base-Backbone interact. energy: 0.422 local terms energy: -141.159396 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -5.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -227.794220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.794220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.794220 (E_RNA) where: Base-Base interactions energy: -81.710 where: short stacking energy: -74.555 Base-Backbone interact. energy: 0.651 local terms energy: -146.734683 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -7.431 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: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -205.609911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.609911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.609911 (E_RNA) where: Base-Base interactions energy: -71.750 where: short stacking energy: -66.655 Base-Backbone interact. energy: -0.042 local terms energy: -133.818493 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -3.298 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: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -632.140908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.140908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.140908 (E_RNA) where: Base-Base interactions energy: -413.925 where: short stacking energy: -192.476 Base-Backbone interact. energy: -2.197 local terms energy: -216.018511 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -40.387 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: 13 Temperature: 0.950000 Total energy: -599.798215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.798215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.798215 (E_RNA) where: Base-Base interactions energy: -385.828 where: short stacking energy: -194.914 Base-Backbone interact. energy: -0.341 local terms energy: -213.628902 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -570.723943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.723943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.723943 (E_RNA) where: Base-Base interactions energy: -354.794 where: short stacking energy: -184.946 Base-Backbone interact. energy: -1.029 local terms energy: -214.900849 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -518.317726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.317726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.317726 (E_RNA) where: Base-Base interactions energy: -321.986 where: short stacking energy: -153.103 Base-Backbone interact. energy: 0.003 local terms energy: -196.335324 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -486.927388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.927388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.927388 (E_RNA) where: Base-Base interactions energy: -300.140 where: short stacking energy: -139.147 Base-Backbone interact. energy: -3.469 local terms energy: -183.317834 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -432.108105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.108105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.108105 (E_RNA) where: Base-Base interactions energy: -245.501 where: short stacking energy: -124.976 Base-Backbone interact. energy: -0.447 local terms energy: -186.160160 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -332.131030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.131030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.131030 (E_RNA) where: Base-Base interactions energy: -183.657 where: short stacking energy: -112.127 Base-Backbone interact. energy: 3.670 local terms energy: -152.143602 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -19.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -257.305078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.305078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.305078 (E_RNA) where: Base-Base interactions energy: -120.637 where: short stacking energy: -93.181 Base-Backbone interact. energy: -1.376 local terms energy: -135.291951 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -294.085074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.085074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.085074 (E_RNA) where: Base-Base interactions energy: -156.757 where: short stacking energy: -106.970 Base-Backbone interact. energy: -2.218 local terms energy: -135.109903 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -232.106156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.106156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.106156 (E_RNA) where: Base-Base interactions energy: -79.548 where: short stacking energy: -71.496 Base-Backbone interact. energy: -1.471 local terms energy: -151.086866 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -1.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -658.813661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.813661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.813661 (E_RNA) where: Base-Base interactions energy: -439.008 where: short stacking energy: -209.514 Base-Backbone interact. energy: -1.437 local terms energy: -218.368687 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -52.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -598.574392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.574392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.574392 (E_RNA) where: Base-Base interactions energy: -365.653 where: short stacking energy: -202.072 Base-Backbone interact. energy: -0.090 local terms energy: -232.831127 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -567.674653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.674653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.674653 (E_RNA) where: Base-Base interactions energy: -357.935 where: short stacking energy: -182.203 Base-Backbone interact. energy: -0.439 local terms energy: -209.300755 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -517.545695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.545695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.545695 (E_RNA) where: Base-Base interactions energy: -313.544 where: short stacking energy: -176.890 Base-Backbone interact. energy: -1.168 local terms energy: -202.833771 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -39.047 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: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -548.051224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.051224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.051224 (E_RNA) where: Base-Base interactions energy: -356.002 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.368 local terms energy: -191.681170 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -25.828 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: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -443.168211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.168211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.168211 (E_RNA) where: Base-Base interactions energy: -269.984 where: short stacking energy: -136.872 Base-Backbone interact. energy: -0.248 local terms energy: -172.936084 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -30.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -353.909149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.909149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.909149 (E_RNA) where: Base-Base interactions energy: -206.663 where: short stacking energy: -124.128 Base-Backbone interact. energy: 1.543 local terms energy: -148.789425 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -233.924683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.924683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.924683 (E_RNA) where: Base-Base interactions energy: -94.367 where: short stacking energy: -83.501 Base-Backbone interact. energy: -0.344 local terms energy: -139.213140 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: 0.316 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: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -295.116146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.116146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.116146 (E_RNA) where: Base-Base interactions energy: -137.997 where: short stacking energy: -86.617 Base-Backbone interact. energy: -0.527 local terms energy: -156.592100 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -189.052545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.052545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.052545 (E_RNA) where: Base-Base interactions energy: -73.002 where: short stacking energy: -47.976 Base-Backbone interact. energy: -0.750 local terms energy: -115.300856 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: 18.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -635.589153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.589153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.589153 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -204.146 Base-Backbone interact. energy: -1.562 local terms energy: -210.729261 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -603.144087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.144087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.144087 (E_RNA) where: Base-Base interactions energy: -392.646 where: short stacking energy: -191.132 Base-Backbone interact. energy: -1.369 local terms energy: -209.129204 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -585.842539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.842539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.842539 (E_RNA) where: Base-Base interactions energy: -370.689 where: short stacking energy: -190.164 Base-Backbone interact. energy: -0.770 local terms energy: -214.383538 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -59.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -558.445526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.445526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.445526 (E_RNA) where: Base-Base interactions energy: -358.041 where: short stacking energy: -171.352 Base-Backbone interact. energy: 0.143 local terms energy: -200.547362 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -440.372261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.372261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.372261 (E_RNA) where: Base-Base interactions energy: -255.913 where: short stacking energy: -137.077 Base-Backbone interact. energy: -0.407 local terms energy: -184.052930 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -31.868 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: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -462.931958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.931958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.931958 (E_RNA) where: Base-Base interactions energy: -263.527 where: short stacking energy: -148.321 Base-Backbone interact. energy: -1.905 local terms energy: -197.499883 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -49.106 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -38.233 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: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -365.736619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.736619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.736619 (E_RNA) where: Base-Base interactions energy: -206.375 where: short stacking energy: -86.801 Base-Backbone interact. energy: -1.414 local terms energy: -157.947038 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -12.437 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: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -296.091051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.091051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.091051 (E_RNA) where: Base-Base interactions energy: -163.525 where: short stacking energy: -88.080 Base-Backbone interact. energy: -0.157 local terms energy: -132.409205 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -7.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -266.434360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.434360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.434360 (E_RNA) where: Base-Base interactions energy: -130.991 where: short stacking energy: -78.400 Base-Backbone interact. energy: -1.626 local terms energy: -133.817560 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -5.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -198.559577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.559577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.559577 (E_RNA) where: Base-Base interactions energy: -69.119 where: short stacking energy: -52.611 Base-Backbone interact. energy: 0.332 local terms energy: -129.773111 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: 5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -657.624486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.624486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.624486 (E_RNA) where: Base-Base interactions energy: -430.752 where: short stacking energy: -203.956 Base-Backbone interact. energy: -1.146 local terms energy: -225.726680 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -58.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -585.463828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.463828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.463828 (E_RNA) where: Base-Base interactions energy: -379.267 where: short stacking energy: -199.014 Base-Backbone interact. energy: -2.009 local terms energy: -204.187958 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -597.444004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.444004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.444004 (E_RNA) where: Base-Base interactions energy: -393.746 where: short stacking energy: -182.254 Base-Backbone interact. energy: -1.199 local terms energy: -202.498483 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -594.235524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.235524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.235524 (E_RNA) where: Base-Base interactions energy: -388.391 where: short stacking energy: -199.765 Base-Backbone interact. energy: -0.732 local terms energy: -205.112562 where: bonds (distance) C4'-P energy: -48.380 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -51.076 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: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -462.744275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.744275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.744275 (E_RNA) where: Base-Base interactions energy: -277.223 where: short stacking energy: -148.986 Base-Backbone interact. energy: -0.257 local terms energy: -185.264463 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -417.561235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.561235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.561235 (E_RNA) where: Base-Base interactions energy: -244.855 where: short stacking energy: -139.540 Base-Backbone interact. energy: 3.020 local terms energy: -175.725337 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -341.271540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.271540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.271540 (E_RNA) where: Base-Base interactions energy: -193.657 where: short stacking energy: -94.094 Base-Backbone interact. energy: -0.621 local terms energy: -146.993698 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -18.029 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: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -362.724089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.724089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.724089 (E_RNA) where: Base-Base interactions energy: -216.175 where: short stacking energy: -116.291 Base-Backbone interact. energy: 0.103 local terms energy: -146.652199 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -17.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -266.724385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.724385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.724385 (E_RNA) where: Base-Base interactions energy: -131.061 where: short stacking energy: -93.108 Base-Backbone interact. energy: -1.289 local terms energy: -134.374050 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -8.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -203.448893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.448893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.448893 (E_RNA) where: Base-Base interactions energy: -86.222 where: short stacking energy: -69.125 Base-Backbone interact. energy: 0.262 local terms energy: -117.489059 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -3.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -639.257788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.257788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.257788 (E_RNA) where: Base-Base interactions energy: -420.665 where: short stacking energy: -193.516 Base-Backbone interact. energy: -1.149 local terms energy: -217.444248 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -52.343 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: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -628.647367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.647367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.647367 (E_RNA) where: Base-Base interactions energy: -400.670 where: short stacking energy: -180.776 Base-Backbone interact. energy: -1.745 local terms energy: -226.232162 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -592.748609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.748609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.748609 (E_RNA) where: Base-Base interactions energy: -391.659 where: short stacking energy: -188.778 Base-Backbone interact. energy: 1.114 local terms energy: -202.203598 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -42.347 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: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -599.653551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.653551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.653551 (E_RNA) where: Base-Base interactions energy: -381.756 where: short stacking energy: -187.058 Base-Backbone interact. energy: -1.914 local terms energy: -215.984099 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -52.041 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: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -478.130773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.130773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.130773 (E_RNA) where: Base-Base interactions energy: -286.198 where: short stacking energy: -161.352 Base-Backbone interact. energy: -1.351 local terms energy: -190.581627 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -43.656 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: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -419.459225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.459225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.459225 (E_RNA) where: Base-Base interactions energy: -239.310 where: short stacking energy: -134.380 Base-Backbone interact. energy: -1.300 local terms energy: -178.848944 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -446.181321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.181321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.181321 (E_RNA) where: Base-Base interactions energy: -273.653 where: short stacking energy: -144.331 Base-Backbone interact. energy: 0.434 local terms energy: -172.962184 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -338.228953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.228953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.228953 (E_RNA) where: Base-Base interactions energy: -201.448 where: short stacking energy: -105.402 Base-Backbone interact. energy: 0.832 local terms energy: -137.613669 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -25.555 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: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -231.691340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.691340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.691340 (E_RNA) where: Base-Base interactions energy: -91.649 where: short stacking energy: -71.552 Base-Backbone interact. energy: -1.992 local terms energy: -138.050049 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: 4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -207.895182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.895182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.895182 (E_RNA) where: Base-Base interactions energy: -78.132 where: short stacking energy: -69.322 Base-Backbone interact. energy: 0.796 local terms energy: -130.559395 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -15.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -655.374002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.374002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.374002 (E_RNA) where: Base-Base interactions energy: -442.288 where: short stacking energy: -197.561 Base-Backbone interact. energy: -2.539 local terms energy: -210.546674 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -48.028 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: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -632.687214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.687214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.687214 (E_RNA) where: Base-Base interactions energy: -406.080 where: short stacking energy: -172.620 Base-Backbone interact. energy: -1.646 local terms energy: -224.961398 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -52.064 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: 18 Temperature: 1.000000 Total energy: -640.970115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.970115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.970115 (E_RNA) where: Base-Base interactions energy: -420.954 where: short stacking energy: -205.001 Base-Backbone interact. energy: -0.713 local terms energy: -219.303631 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -56.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -500.340144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.340144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.340144 (E_RNA) where: Base-Base interactions energy: -289.502 where: short stacking energy: -140.591 Base-Backbone interact. energy: -2.897 local terms energy: -207.941076 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -33.842 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: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -488.332874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.332874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.332874 (E_RNA) where: Base-Base interactions energy: -286.131 where: short stacking energy: -171.960 Base-Backbone interact. energy: -0.628 local terms energy: -201.574118 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -428.220869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.220869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.220869 (E_RNA) where: Base-Base interactions energy: -231.247 where: short stacking energy: -136.369 Base-Backbone interact. energy: -3.248 local terms energy: -193.725336 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -436.342275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.342275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.342275 (E_RNA) where: Base-Base interactions energy: -261.842 where: short stacking energy: -146.725 Base-Backbone interact. energy: -0.365 local terms energy: -174.135285 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -30.863 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: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -358.063392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.063392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.063392 (E_RNA) where: Base-Base interactions energy: -207.749 where: short stacking energy: -90.272 Base-Backbone interact. energy: -1.577 local terms energy: -148.738204 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -10.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -246.985586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.985586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.985586 (E_RNA) where: Base-Base interactions energy: -128.059 where: short stacking energy: -71.975 Base-Backbone interact. energy: 0.737 local terms energy: -119.662878 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: 3.868 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: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -199.192937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.192937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.192937 (E_RNA) where: Base-Base interactions energy: -74.650 where: short stacking energy: -74.459 Base-Backbone interact. energy: 4.754 local terms energy: -129.296236 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: 12.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -653.418032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.418032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.418032 (E_RNA) where: Base-Base interactions energy: -441.010 where: short stacking energy: -188.160 Base-Backbone interact. energy: -3.394 local terms energy: -209.013634 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -660.397345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.397345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.397345 (E_RNA) where: Base-Base interactions energy: -443.352 where: short stacking energy: -202.131 Base-Backbone interact. energy: -0.062 local terms energy: -216.983877 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -60.559 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: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -626.556313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.556313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.556313 (E_RNA) where: Base-Base interactions energy: -424.423 where: short stacking energy: -203.699 Base-Backbone interact. energy: -1.063 local terms energy: -201.070419 where: bonds (distance) C4'-P energy: -45.002 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -555.102251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.102251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.102251 (E_RNA) where: Base-Base interactions energy: -350.995 where: short stacking energy: -182.204 Base-Backbone interact. energy: -0.128 local terms energy: -203.979322 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -471.857797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.857797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.857797 (E_RNA) where: Base-Base interactions energy: -295.893 where: short stacking energy: -144.519 Base-Backbone interact. energy: -0.523 local terms energy: -175.441511 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -33.150 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: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -449.333205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.333205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.333205 (E_RNA) where: Base-Base interactions energy: -257.505 where: short stacking energy: -137.719 Base-Backbone interact. energy: -1.930 local terms energy: -189.898263 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -400.198386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.198386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.198386 (E_RNA) where: Base-Base interactions energy: -204.244 where: short stacking energy: -111.587 Base-Backbone interact. energy: 3.055 local terms energy: -199.009369 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -27.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -308.938569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.938569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.938569 (E_RNA) where: Base-Base interactions energy: -172.039 where: short stacking energy: -83.701 Base-Backbone interact. energy: -1.530 local terms energy: -135.369228 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -260.653987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.653987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.653987 (E_RNA) where: Base-Base interactions energy: -120.036 where: short stacking energy: -78.891 Base-Backbone interact. energy: -0.719 local terms energy: -139.898663 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: 3.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -198.706839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.706839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.706839 (E_RNA) where: Base-Base interactions energy: -66.405 where: short stacking energy: -64.864 Base-Backbone interact. energy: -0.744 local terms energy: -131.557672 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: 0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -684.321995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.321995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.321995 (E_RNA) where: Base-Base interactions energy: -453.412 where: short stacking energy: -222.012 Base-Backbone interact. energy: -0.573 local terms energy: -230.336854 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -30.914 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: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -619.756740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.756740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.756740 (E_RNA) where: Base-Base interactions energy: -407.215 where: short stacking energy: -187.652 Base-Backbone interact. energy: -2.262 local terms energy: -210.279464 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -44.379 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: 20 Temperature: 1.000000 Total energy: -648.742422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.742422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.742422 (E_RNA) where: Base-Base interactions energy: -421.065 where: short stacking energy: -199.703 Base-Backbone interact. energy: -0.728 local terms energy: -226.948810 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -32.641 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: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -565.476694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.476694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.476694 (E_RNA) where: Base-Base interactions energy: -358.516 where: short stacking energy: -198.245 Base-Backbone interact. energy: -0.079 local terms energy: -206.881404 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -58.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -464.986210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.986210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.986210 (E_RNA) where: Base-Base interactions energy: -284.986 where: short stacking energy: -157.073 Base-Backbone interact. energy: -1.650 local terms energy: -178.349684 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -35.905 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: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -441.418855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.418855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.418855 (E_RNA) where: Base-Base interactions energy: -260.909 where: short stacking energy: -144.214 Base-Backbone interact. energy: 2.381 local terms energy: -182.891167 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -26.959 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: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -414.500619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.500619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.500619 (E_RNA) where: Base-Base interactions energy: -239.809 where: short stacking energy: -126.443 Base-Backbone interact. energy: -1.272 local terms energy: -173.419193 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -303.870891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.870891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.870891 (E_RNA) where: Base-Base interactions energy: -160.478 where: short stacking energy: -80.339 Base-Backbone interact. energy: -0.176 local terms energy: -143.216521 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -9.132 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: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -323.336052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.336052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.336052 (E_RNA) where: Base-Base interactions energy: -171.980 where: short stacking energy: -110.091 Base-Backbone interact. energy: -0.818 local terms energy: -150.538284 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -14.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -217.425366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.425366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.425366 (E_RNA) where: Base-Base interactions energy: -87.119 where: short stacking energy: -72.803 Base-Backbone interact. energy: -1.187 local terms energy: -129.119450 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -2.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -673.071274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.071274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.071274 (E_RNA) where: Base-Base interactions energy: -438.373 where: short stacking energy: -219.018 Base-Backbone interact. energy: -1.774 local terms energy: -232.924363 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -58.819 flat angles P-C4'-P energy: -41.757 tors. eta vs tors. theta energy: -56.123 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: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -657.961312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.961312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.961312 (E_RNA) where: Base-Base interactions energy: -420.257 where: short stacking energy: -203.737 Base-Backbone interact. energy: -0.175 local terms energy: -237.528875 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -61.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -600.148391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.148391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.148391 (E_RNA) where: Base-Base interactions energy: -403.730 where: short stacking energy: -177.961 Base-Backbone interact. energy: -0.690 local terms energy: -195.728543 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -523.063048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.063048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.063048 (E_RNA) where: Base-Base interactions energy: -323.902 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.644 local terms energy: -198.516793 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -52.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -485.894844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.894844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.894844 (E_RNA) where: Base-Base interactions energy: -299.264 where: short stacking energy: -164.827 Base-Backbone interact. energy: -1.256 local terms energy: -185.375469 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -413.764838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.764838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.764838 (E_RNA) where: Base-Base interactions energy: -245.193 where: short stacking energy: -129.106 Base-Backbone interact. energy: 0.881 local terms energy: -169.452897 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -27.441 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: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -423.452996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.452996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.452996 (E_RNA) where: Base-Base interactions energy: -250.146 where: short stacking energy: -125.224 Base-Backbone interact. energy: -1.622 local terms energy: -171.684238 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -20.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -319.755140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.755140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.755140 (E_RNA) where: Base-Base interactions energy: -178.174 where: short stacking energy: -103.117 Base-Backbone interact. energy: -0.387 local terms energy: -141.194241 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -11.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -314.715805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.715805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.715805 (E_RNA) where: Base-Base interactions energy: -178.429 where: short stacking energy: -90.956 Base-Backbone interact. energy: -0.786 local terms energy: -135.500979 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -7.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -211.098287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.098287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.098287 (E_RNA) where: Base-Base interactions energy: -80.894 where: short stacking energy: -60.310 Base-Backbone interact. energy: -0.803 local terms energy: -129.400652 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: 9.451 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: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -676.315124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.315124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.315124 (E_RNA) where: Base-Base interactions energy: -444.449 where: short stacking energy: -194.863 Base-Backbone interact. energy: -2.031 local terms energy: -229.835285 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -56.470 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: 22 Temperature: 0.950000 Total energy: -649.243066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.243066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.243066 (E_RNA) where: Base-Base interactions energy: -434.086 where: short stacking energy: -194.757 Base-Backbone interact. energy: -0.940 local terms energy: -214.216315 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -605.746731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.746731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.746731 (E_RNA) where: Base-Base interactions energy: -391.473 where: short stacking energy: -195.588 Base-Backbone interact. energy: 0.896 local terms energy: -215.169714 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -49.768 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: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -520.277660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.277660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.277660 (E_RNA) where: Base-Base interactions energy: -320.193 where: short stacking energy: -178.979 Base-Backbone interact. energy: -0.441 local terms energy: -199.643386 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -497.890282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.890282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.890282 (E_RNA) where: Base-Base interactions energy: -288.183 where: short stacking energy: -160.228 Base-Backbone interact. energy: -0.653 local terms energy: -209.054353 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -39.434 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: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -449.215306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.215306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.215306 (E_RNA) where: Base-Base interactions energy: -268.876 where: short stacking energy: -168.889 Base-Backbone interact. energy: -0.508 local terms energy: -179.831120 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -442.699827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.699827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.699827 (E_RNA) where: Base-Base interactions energy: -280.013 where: short stacking energy: -118.202 Base-Backbone interact. energy: 4.444 local terms energy: -167.131380 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -23.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -317.696094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.696094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.696094 (E_RNA) where: Base-Base interactions energy: -165.038 where: short stacking energy: -105.510 Base-Backbone interact. energy: 0.205 local terms energy: -152.862986 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -11.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -281.304462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.304462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.304462 (E_RNA) where: Base-Base interactions energy: -121.035 where: short stacking energy: -92.563 Base-Backbone interact. energy: -0.320 local terms energy: -159.949548 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -211.643037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.643037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.643037 (E_RNA) where: Base-Base interactions energy: -82.238 where: short stacking energy: -52.952 Base-Backbone interact. energy: -1.180 local terms energy: -128.224246 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: 2.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -663.324023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.324023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.324023 (E_RNA) where: Base-Base interactions energy: -437.669 where: short stacking energy: -185.464 Base-Backbone interact. energy: -3.363 local terms energy: -222.292010 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -52.421 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: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -672.979234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.979234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.979234 (E_RNA) where: Base-Base interactions energy: -445.040 where: short stacking energy: -208.602 Base-Backbone interact. energy: -0.866 local terms energy: -227.072984 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -62.683 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: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -622.905662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.905662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.905662 (E_RNA) where: Base-Base interactions energy: -417.578 where: short stacking energy: -183.722 Base-Backbone interact. energy: -0.864 local terms energy: -204.463094 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -519.860588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.860588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.860588 (E_RNA) where: Base-Base interactions energy: -322.724 where: short stacking energy: -164.219 Base-Backbone interact. energy: -1.475 local terms energy: -195.661603 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -38.659 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: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -522.110559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.110559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.110559 (E_RNA) where: Base-Base interactions energy: -317.921 where: short stacking energy: -180.450 Base-Backbone interact. energy: -1.238 local terms energy: -202.951779 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -46.227 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: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -465.737299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.737299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.737299 (E_RNA) where: Base-Base interactions energy: -300.912 where: short stacking energy: -134.774 Base-Backbone interact. energy: -3.109 local terms energy: -161.716197 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -404.990936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.990936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.990936 (E_RNA) where: Base-Base interactions energy: -232.989 where: short stacking energy: -112.870 Base-Backbone interact. energy: 2.317 local terms energy: -174.319305 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -17.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -317.326232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.326232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.326232 (E_RNA) where: Base-Base interactions energy: -169.883 where: short stacking energy: -108.720 Base-Backbone interact. energy: -0.823 local terms energy: -146.619580 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -12.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -216.441132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.441132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.441132 (E_RNA) where: Base-Base interactions energy: -81.570 where: short stacking energy: -65.720 Base-Backbone interact. energy: -0.388 local terms energy: -134.482914 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -207.828882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.828882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.828882 (E_RNA) where: Base-Base interactions energy: -66.283 where: short stacking energy: -54.932 Base-Backbone interact. energy: -0.822 local terms energy: -140.724327 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: 9.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -680.681046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.681046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.681046 (E_RNA) where: Base-Base interactions energy: -458.082 where: short stacking energy: -216.587 Base-Backbone interact. energy: -1.914 local terms energy: -220.685906 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -55.294 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -680.262773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.262773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.262773 (E_RNA) where: Base-Base interactions energy: -450.491 where: short stacking energy: -205.457 Base-Backbone interact. energy: -2.136 local terms energy: -227.635676 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -59.407 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: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -630.060996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.060996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.060996 (E_RNA) where: Base-Base interactions energy: -410.935 where: short stacking energy: -198.830 Base-Backbone interact. energy: -1.699 local terms energy: -217.426410 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -54.377 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: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -530.330691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.330691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.330691 (E_RNA) where: Base-Base interactions energy: -326.942 where: short stacking energy: -188.606 Base-Backbone interact. energy: 0.869 local terms energy: -204.258245 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -534.077949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.077949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.077949 (E_RNA) where: Base-Base interactions energy: -322.472 where: short stacking energy: -184.110 Base-Backbone interact. energy: -1.175 local terms energy: -210.431661 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -495.490646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.490646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.490646 (E_RNA) where: Base-Base interactions energy: -303.780 where: short stacking energy: -134.876 Base-Backbone interact. energy: 3.058 local terms energy: -194.768866 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -33.639 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: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -406.125384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.125384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.125384 (E_RNA) where: Base-Base interactions energy: -231.010 where: short stacking energy: -123.886 Base-Backbone interact. energy: 1.845 local terms energy: -176.960088 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -30.320 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: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -324.726281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.726281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.726281 (E_RNA) where: Base-Base interactions energy: -162.327 where: short stacking energy: -110.653 Base-Backbone interact. energy: 2.958 local terms energy: -165.357254 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -26.223 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: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -230.102902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.102902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.102902 (E_RNA) where: Base-Base interactions energy: -91.180 where: short stacking energy: -74.513 Base-Backbone interact. energy: 0.407 local terms energy: -139.329237 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -1.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -201.378749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.378749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.378749 (E_RNA) where: Base-Base interactions energy: -72.624 where: short stacking energy: -45.416 Base-Backbone interact. energy: -1.666 local terms energy: -127.089153 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: 14.772 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: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -696.821351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.821351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.821351 (E_RNA) where: Base-Base interactions energy: -456.488 where: short stacking energy: -240.576 Base-Backbone interact. energy: -0.890 local terms energy: -239.443333 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -54.049 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -64.948 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: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -687.624501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.624501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.624501 (E_RNA) where: Base-Base interactions energy: -471.849 where: short stacking energy: -212.191 Base-Backbone interact. energy: -1.880 local terms energy: -213.894660 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -56.696 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: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -646.270417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.270417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.270417 (E_RNA) where: Base-Base interactions energy: -431.812 where: short stacking energy: -197.437 Base-Backbone interact. energy: -0.931 local terms energy: -213.526631 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -57.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -559.656343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.656343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.656343 (E_RNA) where: Base-Base interactions energy: -337.621 where: short stacking energy: -194.854 Base-Backbone interact. energy: -0.386 local terms energy: -221.649224 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -445.226830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.226830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.226830 (E_RNA) where: Base-Base interactions energy: -262.752 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.193 local terms energy: -182.281817 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -26.556 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: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -500.277119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.277119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.277119 (E_RNA) where: Base-Base interactions energy: -340.652 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.180 local terms energy: -159.445569 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -409.706052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.706052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.706052 (E_RNA) where: Base-Base interactions energy: -240.395 where: short stacking energy: -141.631 Base-Backbone interact. energy: -0.502 local terms energy: -168.809007 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -39.263 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: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -311.468286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.468286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.468286 (E_RNA) where: Base-Base interactions energy: -159.980 where: short stacking energy: -97.950 Base-Backbone interact. energy: -0.615 local terms energy: -150.873652 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -14.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -230.547386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.547386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.547386 (E_RNA) where: Base-Base interactions energy: -73.196 where: short stacking energy: -71.183 Base-Backbone interact. energy: -0.787 local terms energy: -156.564208 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -8.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -207.112316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.112316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.112316 (E_RNA) where: Base-Base interactions energy: -86.554 where: short stacking energy: -75.118 Base-Backbone interact. energy: 0.889 local terms energy: -121.448301 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: 0.061 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: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -696.591269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.591269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.591269 (E_RNA) where: Base-Base interactions energy: -467.323 where: short stacking energy: -199.287 Base-Backbone interact. energy: -2.821 local terms energy: -226.446445 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -54.206 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -55.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -662.725841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.725841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.725841 (E_RNA) where: Base-Base interactions energy: -425.724 where: short stacking energy: -211.983 Base-Backbone interact. energy: -1.116 local terms energy: -235.885564 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -37.056 tors. eta vs tors. theta energy: -66.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -608.218793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.218793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.218793 (E_RNA) where: Base-Base interactions energy: -387.709 where: short stacking energy: -184.757 Base-Backbone interact. energy: 2.711 local terms energy: -223.221375 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -531.915598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.915598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.915598 (E_RNA) where: Base-Base interactions energy: -343.451 where: short stacking energy: -184.773 Base-Backbone interact. energy: 0.352 local terms energy: -188.815909 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -38.626 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: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -530.910834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.910834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.910834 (E_RNA) where: Base-Base interactions energy: -336.163 where: short stacking energy: -150.739 Base-Backbone interact. energy: -0.416 local terms energy: -194.331356 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -393.870805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.870805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.870805 (E_RNA) where: Base-Base interactions energy: -215.640 where: short stacking energy: -131.335 Base-Backbone interact. energy: -0.512 local terms energy: -177.718462 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -26.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -393.491150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.491150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.491150 (E_RNA) where: Base-Base interactions energy: -224.721 where: short stacking energy: -112.308 Base-Backbone interact. energy: -0.142 local terms energy: -168.628585 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -19.915 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: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -314.884399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.884399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.884399 (E_RNA) where: Base-Base interactions energy: -175.370 where: short stacking energy: -88.667 Base-Backbone interact. energy: -1.134 local terms energy: -138.379904 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -6.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -217.371075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.371075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.371075 (E_RNA) where: Base-Base interactions energy: -83.546 where: short stacking energy: -68.945 Base-Backbone interact. energy: -0.363 local terms energy: -133.461802 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: 1.895 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: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -231.259288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.259288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.259288 (E_RNA) where: Base-Base interactions energy: -118.664 where: short stacking energy: -67.306 Base-Backbone interact. energy: -0.429 local terms energy: -112.166629 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: 12.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -693.951091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.951091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.951091 (E_RNA) where: Base-Base interactions energy: -451.880 where: short stacking energy: -208.141 Base-Backbone interact. energy: 0.220 local terms energy: -242.291074 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -61.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -660.319349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.319349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.319349 (E_RNA) where: Base-Base interactions energy: -425.496 where: short stacking energy: -232.550 Base-Backbone interact. energy: -0.743 local terms energy: -234.080507 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -64.753 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: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -593.404071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.404071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.404071 (E_RNA) where: Base-Base interactions energy: -383.666 where: short stacking energy: -178.152 Base-Backbone interact. energy: -0.576 local terms energy: -209.161465 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -38.770 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: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -562.194733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.194733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.194733 (E_RNA) where: Base-Base interactions energy: -361.310 where: short stacking energy: -158.753 Base-Backbone interact. energy: -0.627 local terms energy: -200.257394 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -521.013581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.013581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.013581 (E_RNA) where: Base-Base interactions energy: -314.464 where: short stacking energy: -181.648 Base-Backbone interact. energy: -0.754 local terms energy: -205.795212 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -407.352042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.352042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.352042 (E_RNA) where: Base-Base interactions energy: -227.409 where: short stacking energy: -130.776 Base-Backbone interact. energy: 0.910 local terms energy: -180.852410 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -27.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -340.330859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.330859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.330859 (E_RNA) where: Base-Base interactions energy: -181.829 where: short stacking energy: -111.438 Base-Backbone interact. energy: -1.166 local terms energy: -157.336270 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -308.590838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.590838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.590838 (E_RNA) where: Base-Base interactions energy: -172.169 where: short stacking energy: -90.619 Base-Backbone interact. energy: -1.717 local terms energy: -134.704293 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -2.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -217.487847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.487847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.487847 (E_RNA) where: Base-Base interactions energy: -89.595 where: short stacking energy: -84.810 Base-Backbone interact. energy: -1.475 local terms energy: -126.418158 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -0.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -210.171714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.171714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.171714 (E_RNA) where: Base-Base interactions energy: -69.449 where: short stacking energy: -65.814 Base-Backbone interact. energy: -1.263 local terms energy: -139.459763 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: 5.478 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: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -696.648331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.648331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.648331 (E_RNA) where: Base-Base interactions energy: -474.586 where: short stacking energy: -213.670 Base-Backbone interact. energy: -1.167 local terms energy: -220.895201 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -28.791 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: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -670.480661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.480661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.480661 (E_RNA) where: Base-Base interactions energy: -448.954 where: short stacking energy: -217.564 Base-Backbone interact. energy: -0.230 local terms energy: -221.295952 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -57.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -590.953702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.953702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.953702 (E_RNA) where: Base-Base interactions energy: -384.359 where: short stacking energy: -180.402 Base-Backbone interact. energy: -1.701 local terms energy: -204.893344 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -44.483 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: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -561.129414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.129414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.129414 (E_RNA) where: Base-Base interactions energy: -362.674 where: short stacking energy: -161.688 Base-Backbone interact. energy: -0.810 local terms energy: -197.645775 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -528.791344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.791344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.791344 (E_RNA) where: Base-Base interactions energy: -315.846 where: short stacking energy: -188.325 Base-Backbone interact. energy: -2.040 local terms energy: -210.904849 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -402.338136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.338136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.338136 (E_RNA) where: Base-Base interactions energy: -235.765 where: short stacking energy: -128.875 Base-Backbone interact. energy: 0.165 local terms energy: -166.738500 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -365.300857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.300857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.300857 (E_RNA) where: Base-Base interactions energy: -201.732 where: short stacking energy: -93.338 Base-Backbone interact. energy: -3.128 local terms energy: -160.441277 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -10.498 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: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -312.260831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.260831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.260831 (E_RNA) where: Base-Base interactions energy: -164.176 where: short stacking energy: -99.250 Base-Backbone interact. energy: -0.478 local terms energy: -147.607085 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -5.842 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: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -243.336847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.336847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.336847 (E_RNA) where: Base-Base interactions energy: -115.800 where: short stacking energy: -103.196 Base-Backbone interact. energy: -0.093 local terms energy: -127.444159 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -9.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -207.038616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.038616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.038616 (E_RNA) where: Base-Base interactions energy: -57.985 where: short stacking energy: -44.179 Base-Backbone interact. energy: -0.975 local terms energy: -148.078275 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -6.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -691.019700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.019700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.019700 (E_RNA) where: Base-Base interactions energy: -461.209 where: short stacking energy: -215.658 Base-Backbone interact. energy: -1.278 local terms energy: -228.533081 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -62.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -687.169442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.169442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.169442 (E_RNA) where: Base-Base interactions energy: -456.915 where: short stacking energy: -224.480 Base-Backbone interact. energy: -1.158 local terms energy: -229.096241 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -66.489 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: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -634.599866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.599866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.599866 (E_RNA) where: Base-Base interactions energy: -420.428 where: short stacking energy: -204.621 Base-Backbone interact. energy: -2.229 local terms energy: -211.942970 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -53.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -569.076982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.076982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.076982 (E_RNA) where: Base-Base interactions energy: -361.888 where: short stacking energy: -165.877 Base-Backbone interact. energy: -0.960 local terms energy: -206.229262 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -536.679932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.679932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.679932 (E_RNA) where: Base-Base interactions energy: -327.880 where: short stacking energy: -171.310 Base-Backbone interact. energy: -1.842 local terms energy: -206.957296 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -44.487 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: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -408.480858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.480858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.480858 (E_RNA) where: Base-Base interactions energy: -245.545 where: short stacking energy: -121.081 Base-Backbone interact. energy: -0.406 local terms energy: -162.529887 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -24.562 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: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -353.958869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.958869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.958869 (E_RNA) where: Base-Base interactions energy: -186.003 where: short stacking energy: -127.754 Base-Backbone interact. energy: -1.122 local terms energy: -166.833851 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -309.654089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.654089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.654089 (E_RNA) where: Base-Base interactions energy: -163.263 where: short stacking energy: -86.614 Base-Backbone interact. energy: -0.155 local terms energy: -146.235882 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -6.458 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: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -233.616163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.616163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.616163 (E_RNA) where: Base-Base interactions energy: -93.474 where: short stacking energy: -77.802 Base-Backbone interact. energy: 5.772 local terms energy: -145.914316 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -6.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -209.399894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.399894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.399894 (E_RNA) where: Base-Base interactions energy: -85.629 where: short stacking energy: -68.388 Base-Backbone interact. energy: -0.619 local terms energy: -123.152236 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: 1.036 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: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -699.665149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.665149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.665149 (E_RNA) where: Base-Base interactions energy: -463.354 where: short stacking energy: -208.790 Base-Backbone interact. energy: -0.014 local terms energy: -236.297353 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -39.607 tors. eta vs tors. theta energy: -64.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -685.067474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.067474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.067474 (E_RNA) where: Base-Base interactions energy: -453.342 where: short stacking energy: -231.858 Base-Backbone interact. energy: -0.916 local terms energy: -230.809262 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -61.892 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: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -603.600989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.600989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.600989 (E_RNA) where: Base-Base interactions energy: -395.388 where: short stacking energy: -187.938 Base-Backbone interact. energy: -2.426 local terms energy: -205.787324 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -568.474278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.474278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.474278 (E_RNA) where: Base-Base interactions energy: -376.307 where: short stacking energy: -185.347 Base-Backbone interact. energy: -1.654 local terms energy: -190.512796 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -45.944 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: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -528.663066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.663066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.663066 (E_RNA) where: Base-Base interactions energy: -320.146 where: short stacking energy: -165.597 Base-Backbone interact. energy: -2.160 local terms energy: -206.356753 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -47.401 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: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -454.185017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.185017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.185017 (E_RNA) where: Base-Base interactions energy: -271.745 where: short stacking energy: -137.987 Base-Backbone interact. energy: -0.110 local terms energy: -182.330467 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -327.243060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.243060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.243060 (E_RNA) where: Base-Base interactions energy: -158.626 where: short stacking energy: -106.866 Base-Backbone interact. energy: 0.366 local terms energy: -168.983547 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -21.827 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: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -315.226147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.226147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.226147 (E_RNA) where: Base-Base interactions energy: -157.963 where: short stacking energy: -96.977 Base-Backbone interact. energy: -0.865 local terms energy: -156.398574 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -17.223 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: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -223.186385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.186385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.186385 (E_RNA) where: Base-Base interactions energy: -89.177 where: short stacking energy: -78.114 Base-Backbone interact. energy: -0.879 local terms energy: -133.130400 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -0.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -222.445993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.445993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.445993 (E_RNA) where: Base-Base interactions energy: -75.496 where: short stacking energy: -70.342 Base-Backbone interact. energy: -0.453 local terms energy: -146.496879 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -9.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -694.901468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.901468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.901468 (E_RNA) where: Base-Base interactions energy: -464.124 where: short stacking energy: -220.636 Base-Backbone interact. energy: -4.102 local terms energy: -226.676127 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -67.225 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: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -688.553703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.553703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.553703 (E_RNA) where: Base-Base interactions energy: -461.152 where: short stacking energy: -220.552 Base-Backbone interact. energy: -0.927 local terms energy: -226.474587 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -60.815 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: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -635.926639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.926639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.926639 (E_RNA) where: Base-Base interactions energy: -418.287 where: short stacking energy: -203.430 Base-Backbone interact. energy: -0.460 local terms energy: -217.179387 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -592.170381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.170381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.170381 (E_RNA) where: Base-Base interactions energy: -382.760 where: short stacking energy: -182.294 Base-Backbone interact. energy: -1.747 local terms energy: -207.663386 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -53.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -498.546300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.546300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.546300 (E_RNA) where: Base-Base interactions energy: -299.537 where: short stacking energy: -169.607 Base-Backbone interact. energy: -1.302 local terms energy: -197.707331 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -39.884 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: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -387.111008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.111008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.111008 (E_RNA) where: Base-Base interactions energy: -215.772 where: short stacking energy: -135.981 Base-Backbone interact. energy: -0.419 local terms energy: -170.919731 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -431.458776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.458776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.458776 (E_RNA) where: Base-Base interactions energy: -261.297 where: short stacking energy: -143.755 Base-Backbone interact. energy: -2.979 local terms energy: -167.182919 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -28.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -291.650028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.650028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.650028 (E_RNA) where: Base-Base interactions energy: -132.067 where: short stacking energy: -92.757 Base-Backbone interact. energy: -0.629 local terms energy: -158.954691 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -23.218 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: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -268.373977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.373977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.373977 (E_RNA) where: Base-Base interactions energy: -126.600 where: short stacking energy: -71.673 Base-Backbone interact. energy: 0.349 local terms energy: -142.123856 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -8.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -198.579454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.579454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.579454 (E_RNA) where: Base-Base interactions energy: -81.317 where: short stacking energy: -50.206 Base-Backbone interact. energy: -0.770 local terms energy: -116.492020 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: 10.199 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: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -686.235471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.235471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.235471 (E_RNA) where: Base-Base interactions energy: -459.715 where: short stacking energy: -205.804 Base-Backbone interact. energy: -0.508 local terms energy: -226.012549 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -55.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -689.614599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.614599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.614599 (E_RNA) where: Base-Base interactions energy: -460.478 where: short stacking energy: -218.203 Base-Backbone interact. energy: -0.783 local terms energy: -228.352962 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -62.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -634.922324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.922324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.922324 (E_RNA) where: Base-Base interactions energy: -419.283 where: short stacking energy: -200.323 Base-Backbone interact. energy: 0.807 local terms energy: -216.446152 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -55.257 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -50.258 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: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -556.096343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.096343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.096343 (E_RNA) where: Base-Base interactions energy: -352.073 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.288 local terms energy: -203.735530 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -35.330 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: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -504.319184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.319184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.319184 (E_RNA) where: Base-Base interactions energy: -296.742 where: short stacking energy: -158.406 Base-Backbone interact. energy: -1.027 local terms energy: -206.550997 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -411.617731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.617731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.617731 (E_RNA) where: Base-Base interactions energy: -210.207 where: short stacking energy: -131.280 Base-Backbone interact. energy: -1.278 local terms energy: -200.132673 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -396.528722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.528722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.528722 (E_RNA) where: Base-Base interactions energy: -228.477 where: short stacking energy: -122.370 Base-Backbone interact. energy: -2.497 local terms energy: -165.554305 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -21.828 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: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -327.040042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.040042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.040042 (E_RNA) where: Base-Base interactions energy: -161.529 where: short stacking energy: -95.752 Base-Backbone interact. energy: -1.400 local terms energy: -164.110840 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -230.992269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.992269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.992269 (E_RNA) where: Base-Base interactions energy: -97.072 where: short stacking energy: -68.505 Base-Backbone interact. energy: -1.268 local terms energy: -132.652202 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: 3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -266.618148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.618148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.618148 (E_RNA) where: Base-Base interactions energy: -137.036 where: short stacking energy: -79.093 Base-Backbone interact. energy: -1.205 local terms energy: -128.377619 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -7.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -695.207193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.207193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.207193 (E_RNA) where: Base-Base interactions energy: -460.170 where: short stacking energy: -206.652 Base-Backbone interact. energy: -2.732 local terms energy: -232.305449 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -57.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -697.585459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.585459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.585459 (E_RNA) where: Base-Base interactions energy: -466.560 where: short stacking energy: -207.296 Base-Backbone interact. energy: 0.136 local terms energy: -231.161709 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -61.506 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: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -642.474930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.474930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.474930 (E_RNA) where: Base-Base interactions energy: -414.766 where: short stacking energy: -206.463 Base-Backbone interact. energy: -0.447 local terms energy: -227.261559 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -53.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -552.836722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.836722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.836722 (E_RNA) where: Base-Base interactions energy: -354.335 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.980 local terms energy: -197.521210 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -508.478095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.478095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.478095 (E_RNA) where: Base-Base interactions energy: -297.594 where: short stacking energy: -170.680 Base-Backbone interact. energy: -2.724 local terms energy: -208.160737 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -389.197459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.197459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.197459 (E_RNA) where: Base-Base interactions energy: -225.407 where: short stacking energy: -136.920 Base-Backbone interact. energy: -0.555 local terms energy: -163.235050 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -24.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -424.343169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.343169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.343169 (E_RNA) where: Base-Base interactions energy: -247.447 where: short stacking energy: -120.280 Base-Backbone interact. energy: -1.502 local terms energy: -175.393655 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -30.569 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: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -334.157993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.157993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.157993 (E_RNA) where: Base-Base interactions energy: -191.073 where: short stacking energy: -111.715 Base-Backbone interact. energy: -1.473 local terms energy: -141.612094 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -15.182 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: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -211.854940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.854940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.854940 (E_RNA) where: Base-Base interactions energy: -74.246 where: short stacking energy: -62.295 Base-Backbone interact. energy: -0.950 local terms energy: -136.659224 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -22.326 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: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -259.246949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.246949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.246949 (E_RNA) where: Base-Base interactions energy: -123.781 where: short stacking energy: -78.594 Base-Backbone interact. energy: 0.524 local terms energy: -135.990853 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: 2.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -722.429778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.429778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.429778 (E_RNA) where: Base-Base interactions energy: -479.559 where: short stacking energy: -233.528 Base-Backbone interact. energy: 0.247 local terms energy: -243.118118 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -53.973 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -65.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -676.828018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.828018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.828018 (E_RNA) where: Base-Base interactions energy: -442.905 where: short stacking energy: -210.211 Base-Backbone interact. energy: -2.496 local terms energy: -231.426926 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -65.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -619.648451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.648451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.648451 (E_RNA) where: Base-Base interactions energy: -418.895 where: short stacking energy: -177.874 Base-Backbone interact. energy: -0.374 local terms energy: -200.379595 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -533.715378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.715378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.715378 (E_RNA) where: Base-Base interactions energy: -354.293 where: short stacking energy: -166.891 Base-Backbone interact. energy: 2.282 local terms energy: -181.704458 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -51.403 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -30.127 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: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -539.936211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.936211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.936211 (E_RNA) where: Base-Base interactions energy: -339.278 where: short stacking energy: -182.369 Base-Backbone interact. energy: -2.085 local terms energy: -198.572678 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -409.516639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.516639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.516639 (E_RNA) where: Base-Base interactions energy: -248.572 where: short stacking energy: -140.655 Base-Backbone interact. energy: 1.914 local terms energy: -162.858920 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -23.921 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: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -415.392727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.392727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.392727 (E_RNA) where: Base-Base interactions energy: -238.077 where: short stacking energy: -120.339 Base-Backbone interact. energy: -0.383 local terms energy: -176.933520 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -23.192 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: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -325.402916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.402916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.402916 (E_RNA) where: Base-Base interactions energy: -167.816 where: short stacking energy: -85.634 Base-Backbone interact. energy: -0.084 local terms energy: -157.502846 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -20.226 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: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -297.266181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.266181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.266181 (E_RNA) where: Base-Base interactions energy: -156.700 where: short stacking energy: -93.203 Base-Backbone interact. energy: -0.571 local terms energy: -139.995102 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -5.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -204.418483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.418483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.418483 (E_RNA) where: Base-Base interactions energy: -75.979 where: short stacking energy: -57.021 Base-Backbone interact. energy: 1.072 local terms energy: -129.511674 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: 5.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -726.889827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.889827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.889827 (E_RNA) where: Base-Base interactions energy: -485.338 where: short stacking energy: -238.627 Base-Backbone interact. energy: 2.361 local terms energy: -243.912508 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -66.947 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: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -662.283954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.283954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.283954 (E_RNA) where: Base-Base interactions energy: -437.225 where: short stacking energy: -204.573 Base-Backbone interact. energy: -1.417 local terms energy: -223.642024 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -58.122 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: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -624.715634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.715634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.715634 (E_RNA) where: Base-Base interactions energy: -422.773 where: short stacking energy: -187.626 Base-Backbone interact. energy: -2.220 local terms energy: -199.722482 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -35.906 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: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -563.127016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.127016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.127016 (E_RNA) where: Base-Base interactions energy: -332.882 where: short stacking energy: -193.786 Base-Backbone interact. energy: -0.355 local terms energy: -229.890163 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -59.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -526.267054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.267054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.267054 (E_RNA) where: Base-Base interactions energy: -343.299 where: short stacking energy: -155.392 Base-Backbone interact. energy: -0.269 local terms energy: -182.698796 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -29.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -436.372430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.372430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.372430 (E_RNA) where: Base-Base interactions energy: -262.318 where: short stacking energy: -134.334 Base-Backbone interact. energy: 0.060 local terms energy: -174.114876 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -18.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -374.279868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.279868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.279868 (E_RNA) where: Base-Base interactions energy: -214.569 where: short stacking energy: -118.848 Base-Backbone interact. energy: -0.533 local terms energy: -159.178445 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -12.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -365.851596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.851596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.851596 (E_RNA) where: Base-Base interactions energy: -213.678 where: short stacking energy: -114.936 Base-Backbone interact. energy: 3.054 local terms energy: -155.227153 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -14.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -294.617262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.617262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.617262 (E_RNA) where: Base-Base interactions energy: -155.986 where: short stacking energy: -102.413 Base-Backbone interact. energy: -0.542 local terms energy: -138.089615 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -5.386 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: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -192.287075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.287075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.287075 (E_RNA) where: Base-Base interactions energy: -72.868 where: short stacking energy: -62.066 Base-Backbone interact. energy: -2.063 local terms energy: -117.356665 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: 4.459 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: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -717.474651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.474651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.474651 (E_RNA) where: Base-Base interactions energy: -483.092 where: short stacking energy: -242.926 Base-Backbone interact. energy: -2.325 local terms energy: -232.057584 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -53.381 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -63.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -661.862430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.862430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.862430 (E_RNA) where: Base-Base interactions energy: -429.444 where: short stacking energy: -210.333 Base-Backbone interact. energy: 1.009 local terms energy: -233.426985 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -55.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -618.558811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.558811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.558811 (E_RNA) where: Base-Base interactions energy: -408.224 where: short stacking energy: -190.404 Base-Backbone interact. energy: -1.427 local terms energy: -208.907965 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -535.327848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.327848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.327848 (E_RNA) where: Base-Base interactions energy: -322.756 where: short stacking energy: -180.228 Base-Backbone interact. energy: -0.119 local terms energy: -212.452647 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -531.204364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.204364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.204364 (E_RNA) where: Base-Base interactions energy: -345.275 where: short stacking energy: -149.417 Base-Backbone interact. energy: -2.993 local terms energy: -182.935601 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -445.291871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.291871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.291871 (E_RNA) where: Base-Base interactions energy: -261.775 where: short stacking energy: -142.422 Base-Backbone interact. energy: -0.524 local terms energy: -182.992227 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -35.162 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: 36 Temperature: 1.200000 Total energy: -386.649658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.649658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.649658 (E_RNA) where: Base-Base interactions energy: -221.561 where: short stacking energy: -110.691 Base-Backbone interact. energy: -1.100 local terms energy: -163.988226 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -18.349 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: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -360.390816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.390816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.390816 (E_RNA) where: Base-Base interactions energy: -199.198 where: short stacking energy: -100.422 Base-Backbone interact. energy: 3.442 local terms energy: -164.634292 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -16.167 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: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -280.302857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.302857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.302857 (E_RNA) where: Base-Base interactions energy: -145.890 where: short stacking energy: -86.694 Base-Backbone interact. energy: 1.022 local terms energy: -135.434347 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -6.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -203.941544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.941544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.941544 (E_RNA) where: Base-Base interactions energy: -67.331 where: short stacking energy: -63.231 Base-Backbone interact. energy: 1.318 local terms energy: -137.928539 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: 5.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -736.113337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.113337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.113337 (E_RNA) where: Base-Base interactions energy: -503.099 where: short stacking energy: -224.104 Base-Backbone interact. energy: -1.667 local terms energy: -231.348201 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -63.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -639.903526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.903526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.903526 (E_RNA) where: Base-Base interactions energy: -423.725 where: short stacking energy: -204.338 Base-Backbone interact. energy: -2.832 local terms energy: -213.346449 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -631.620819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.620819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.620819 (E_RNA) where: Base-Base interactions energy: -394.258 where: short stacking energy: -186.752 Base-Backbone interact. energy: -0.150 local terms energy: -237.212761 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -542.170139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.170139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.170139 (E_RNA) where: Base-Base interactions energy: -330.686 where: short stacking energy: -178.915 Base-Backbone interact. energy: -0.688 local terms energy: -210.796541 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -512.440245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.440245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.440245 (E_RNA) where: Base-Base interactions energy: -337.329 where: short stacking energy: -138.292 Base-Backbone interact. energy: 3.473 local terms energy: -178.584070 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -464.659736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.659736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.659736 (E_RNA) where: Base-Base interactions energy: -296.949 where: short stacking energy: -157.516 Base-Backbone interact. energy: -0.309 local terms energy: -167.401988 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -28.090 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: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -394.402514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.402514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.402514 (E_RNA) where: Base-Base interactions energy: -233.474 where: short stacking energy: -116.906 Base-Backbone interact. energy: 0.615 local terms energy: -161.543257 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -27.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -372.269738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.269738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.269738 (E_RNA) where: Base-Base interactions energy: -235.939 where: short stacking energy: -122.921 Base-Backbone interact. energy: 0.780 local terms energy: -137.110469 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -307.698537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.698537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.698537 (E_RNA) where: Base-Base interactions energy: -159.995 where: short stacking energy: -86.799 Base-Backbone interact. energy: 3.260 local terms energy: -150.963886 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -214.891242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.891242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.891242 (E_RNA) where: Base-Base interactions energy: -89.010 where: short stacking energy: -67.616 Base-Backbone interact. energy: -0.107 local terms energy: -125.774563 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -724.064582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.064582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.064582 (E_RNA) where: Base-Base interactions energy: -489.417 where: short stacking energy: -226.027 Base-Backbone interact. energy: -2.942 local terms energy: -231.705561 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -65.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -655.454220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.454220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.454220 (E_RNA) where: Base-Base interactions energy: -434.514 where: short stacking energy: -202.341 Base-Backbone interact. energy: -2.084 local terms energy: -218.856309 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -637.257062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.257062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.257062 (E_RNA) where: Base-Base interactions energy: -415.700 where: short stacking energy: -194.466 Base-Backbone interact. energy: -0.414 local terms energy: -221.142602 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -62.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -550.426186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.426186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.426186 (E_RNA) where: Base-Base interactions energy: -331.174 where: short stacking energy: -187.955 Base-Backbone interact. energy: -1.860 local terms energy: -217.391838 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -48.415 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: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -527.301633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.301633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.301633 (E_RNA) where: Base-Base interactions energy: -330.646 where: short stacking energy: -168.447 Base-Backbone interact. energy: 0.036 local terms energy: -196.691451 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -441.643769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.643769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.643769 (E_RNA) where: Base-Base interactions energy: -264.020 where: short stacking energy: -138.161 Base-Backbone interact. energy: -0.438 local terms energy: -177.186053 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -370.147540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.147540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.147540 (E_RNA) where: Base-Base interactions energy: -217.181 where: short stacking energy: -131.448 Base-Backbone interact. energy: -0.671 local terms energy: -152.294790 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -16.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -329.783959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.783959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.783959 (E_RNA) where: Base-Base interactions energy: -183.701 where: short stacking energy: -101.058 Base-Backbone interact. energy: -0.842 local terms energy: -145.240780 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -8.546 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: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -294.974070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.974070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.974070 (E_RNA) where: Base-Base interactions energy: -146.694 where: short stacking energy: -73.990 Base-Backbone interact. energy: -2.595 local terms energy: -145.685175 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -5.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -211.772563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.772563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.772563 (E_RNA) where: Base-Base interactions energy: -86.548 where: short stacking energy: -49.104 Base-Backbone interact. energy: -2.128 local terms energy: -123.096547 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: 8.160 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: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -741.456206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.456206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.456206 (E_RNA) where: Base-Base interactions energy: -511.887 where: short stacking energy: -222.797 Base-Backbone interact. energy: -1.640 local terms energy: -227.929663 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -64.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -662.697887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.697887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.697887 (E_RNA) where: Base-Base interactions energy: -437.675 where: short stacking energy: -197.601 Base-Backbone interact. energy: 2.073 local terms energy: -227.096566 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -657.283364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.283364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.283364 (E_RNA) where: Base-Base interactions energy: -434.999 where: short stacking energy: -198.889 Base-Backbone interact. energy: -2.073 local terms energy: -220.211835 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -21.409 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: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -534.395492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.395492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.395492 (E_RNA) where: Base-Base interactions energy: -335.086 where: short stacking energy: -171.544 Base-Backbone interact. energy: -1.120 local terms energy: -198.189799 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -509.211823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.211823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.211823 (E_RNA) where: Base-Base interactions energy: -323.280 where: short stacking energy: -170.035 Base-Backbone interact. energy: 0.290 local terms energy: -186.222605 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -43.086 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: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -406.199479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.199479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.199479 (E_RNA) where: Base-Base interactions energy: -258.200 where: short stacking energy: -140.937 Base-Backbone interact. energy: 0.846 local terms energy: -148.846274 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -20.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -403.492637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.492637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.492637 (E_RNA) where: Base-Base interactions energy: -224.146 where: short stacking energy: -107.006 Base-Backbone interact. energy: -1.039 local terms energy: -178.307430 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -22.002 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: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -331.418185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.418185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.418185 (E_RNA) where: Base-Base interactions energy: -178.208 where: short stacking energy: -109.406 Base-Backbone interact. energy: -1.198 local terms energy: -152.011694 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -16.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -227.099731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.099731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.099731 (E_RNA) where: Base-Base interactions energy: -85.594 where: short stacking energy: -53.318 Base-Backbone interact. energy: -1.885 local terms energy: -139.620139 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -8.104 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: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -213.088230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.088230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.088230 (E_RNA) where: Base-Base interactions energy: -83.674 where: short stacking energy: -71.841 Base-Backbone interact. energy: 2.331 local terms energy: -131.744948 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -5.015 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: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -734.882134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.882134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.882134 (E_RNA) where: Base-Base interactions energy: -517.026 where: short stacking energy: -226.656 Base-Backbone interact. energy: -2.590 local terms energy: -215.265550 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -61.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -652.023367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.023367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.023367 (E_RNA) where: Base-Base interactions energy: -445.373 where: short stacking energy: -191.209 Base-Backbone interact. energy: 1.039 local terms energy: -207.689408 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -52.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -668.401899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.401899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.401899 (E_RNA) where: Base-Base interactions energy: -454.668 where: short stacking energy: -188.270 Base-Backbone interact. energy: -2.119 local terms energy: -211.614994 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -53.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -539.726565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.726565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.726565 (E_RNA) where: Base-Base interactions energy: -344.242 where: short stacking energy: -151.914 Base-Backbone interact. energy: -1.136 local terms energy: -194.348364 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -520.826905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.826905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.826905 (E_RNA) where: Base-Base interactions energy: -314.411 where: short stacking energy: -183.928 Base-Backbone interact. energy: -2.047 local terms energy: -204.368622 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -424.313154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.313154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.313154 (E_RNA) where: Base-Base interactions energy: -245.564 where: short stacking energy: -119.063 Base-Backbone interact. energy: -1.667 local terms energy: -177.082347 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -19.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -431.912327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.912327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.912327 (E_RNA) where: Base-Base interactions energy: -276.733 where: short stacking energy: -142.712 Base-Backbone interact. energy: -0.625 local terms energy: -154.554617 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -306.058222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.058222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.058222 (E_RNA) where: Base-Base interactions energy: -159.771 where: short stacking energy: -106.490 Base-Backbone interact. energy: 1.630 local terms energy: -147.917048 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -19.723 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: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -216.477637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.477637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.477637 (E_RNA) where: Base-Base interactions energy: -88.805 where: short stacking energy: -61.348 Base-Backbone interact. energy: -1.139 local terms energy: -126.533783 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -3.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -225.830384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.830384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.830384 (E_RNA) where: Base-Base interactions energy: -74.315 where: short stacking energy: -46.566 Base-Backbone interact. energy: -0.281 local terms energy: -151.234190 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: 0.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -727.319634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.319634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.319634 (E_RNA) where: Base-Base interactions energy: -503.146 where: short stacking energy: -243.099 Base-Backbone interact. energy: -2.371 local terms energy: -221.803029 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -66.120 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: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -670.059225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.059225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.059225 (E_RNA) where: Base-Base interactions energy: -446.179 where: short stacking energy: -190.737 Base-Backbone interact. energy: 0.376 local terms energy: -224.256736 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -639.702722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.702722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.702722 (E_RNA) where: Base-Base interactions energy: -424.882 where: short stacking energy: -194.355 Base-Backbone interact. energy: -2.257 local terms energy: -212.563117 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -47.108 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: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -557.431919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.431919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.431919 (E_RNA) where: Base-Base interactions energy: -368.065 where: short stacking energy: -179.978 Base-Backbone interact. energy: 1.918 local terms energy: -191.284395 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -517.009799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.009799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.009799 (E_RNA) where: Base-Base interactions energy: -318.484 where: short stacking energy: -182.277 Base-Backbone interact. energy: 2.893 local terms energy: -201.418873 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -40.629 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: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -451.762767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.762767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.762767 (E_RNA) where: Base-Base interactions energy: -269.827 where: short stacking energy: -139.866 Base-Backbone interact. energy: -1.996 local terms energy: -179.940215 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -42.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -450.123029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.123029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.123029 (E_RNA) where: Base-Base interactions energy: -280.633 where: short stacking energy: -123.308 Base-Backbone interact. energy: 0.183 local terms energy: -169.672970 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -31.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -299.381918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.381918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.381918 (E_RNA) where: Base-Base interactions energy: -149.284 where: short stacking energy: -98.303 Base-Backbone interact. energy: -0.920 local terms energy: -149.178273 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -15.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -283.190686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.190686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.190686 (E_RNA) where: Base-Base interactions energy: -142.405 where: short stacking energy: -98.229 Base-Backbone interact. energy: 2.005 local terms energy: -142.790155 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -28.589 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: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -210.777874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.777874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.777874 (E_RNA) where: Base-Base interactions energy: -88.858 where: short stacking energy: -64.360 Base-Backbone interact. energy: 0.940 local terms energy: -122.859451 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: 8.654 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: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -717.139882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.139882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.139882 (E_RNA) where: Base-Base interactions energy: -485.081 where: short stacking energy: -219.539 Base-Backbone interact. energy: -0.196 local terms energy: -231.862972 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -55.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -674.596169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.596169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.596169 (E_RNA) where: Base-Base interactions energy: -459.844 where: short stacking energy: -191.181 Base-Backbone interact. energy: -1.772 local terms energy: -212.980057 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -646.666784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.666784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.666784 (E_RNA) where: Base-Base interactions energy: -435.440 where: short stacking energy: -203.712 Base-Backbone interact. energy: -2.692 local terms energy: -208.534678 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -533.510771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.510771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.510771 (E_RNA) where: Base-Base interactions energy: -348.732 where: short stacking energy: -150.270 Base-Backbone interact. energy: -0.709 local terms energy: -184.070668 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -486.728107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.728107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.728107 (E_RNA) where: Base-Base interactions energy: -299.069 where: short stacking energy: -134.726 Base-Backbone interact. energy: -1.403 local terms energy: -186.255472 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -25.694 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: 42 Temperature: 1.150000 Total energy: -497.631469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.631469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.631469 (E_RNA) where: Base-Base interactions energy: -306.678 where: short stacking energy: -178.876 Base-Backbone interact. energy: -0.804 local terms energy: -190.150046 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -53.203 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: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -465.283591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.283591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.283591 (E_RNA) where: Base-Base interactions energy: -299.419 where: short stacking energy: -151.008 Base-Backbone interact. energy: -0.833 local terms energy: -165.031384 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -28.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -316.557747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.557747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.557747 (E_RNA) where: Base-Base interactions energy: -166.918 where: short stacking energy: -116.438 Base-Backbone interact. energy: -0.636 local terms energy: -149.004419 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -12.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -216.908322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.908322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.908322 (E_RNA) where: Base-Base interactions energy: -73.704 where: short stacking energy: -72.915 Base-Backbone interact. energy: -0.276 local terms energy: -142.928917 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -1.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -273.044102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.044102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.044102 (E_RNA) where: Base-Base interactions energy: -153.785 where: short stacking energy: -78.684 Base-Backbone interact. energy: -1.504 local terms energy: -117.755263 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: 2.572 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: 43 Temperature: 0.900000 Total energy: -725.206426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.206426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.206426 (E_RNA) where: Base-Base interactions energy: -493.957 where: short stacking energy: -218.031 Base-Backbone interact. energy: -1.794 local terms energy: -229.455282 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -61.304 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: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -681.927330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.927330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.927330 (E_RNA) where: Base-Base interactions energy: -453.761 where: short stacking energy: -189.170 Base-Backbone interact. energy: -0.735 local terms energy: -227.431430 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -657.375730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.375730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.375730 (E_RNA) where: Base-Base interactions energy: -445.346 where: short stacking energy: -202.856 Base-Backbone interact. energy: -1.247 local terms energy: -210.783233 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -566.513430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.513430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.513430 (E_RNA) where: Base-Base interactions energy: -367.464 where: short stacking energy: -170.719 Base-Backbone interact. energy: -2.266 local terms energy: -196.783928 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -458.419939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.419939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.419939 (E_RNA) where: Base-Base interactions energy: -283.279 where: short stacking energy: -138.656 Base-Backbone interact. energy: -0.976 local terms energy: -174.164729 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -497.904358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.904358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.904358 (E_RNA) where: Base-Base interactions energy: -306.424 where: short stacking energy: -150.674 Base-Backbone interact. energy: -1.092 local terms energy: -190.387966 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -43.609 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: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -475.980335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.980335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.980335 (E_RNA) where: Base-Base interactions energy: -307.760 where: short stacking energy: -147.411 Base-Backbone interact. energy: -2.098 local terms energy: -166.122679 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -23.521 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: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -314.720811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.720811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.720811 (E_RNA) where: Base-Base interactions energy: -154.500 where: short stacking energy: -91.439 Base-Backbone interact. energy: -0.440 local terms energy: -159.780474 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -22.561 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: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -216.889801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.889801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.889801 (E_RNA) where: Base-Base interactions energy: -82.321 where: short stacking energy: -65.466 Base-Backbone interact. energy: -1.120 local terms energy: -133.448213 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -5.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -322.715884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.715884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.715884 (E_RNA) where: Base-Base interactions energy: -160.536 where: short stacking energy: -90.617 Base-Backbone interact. energy: -0.958 local terms energy: -161.222331 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -12.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -734.310033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.310033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.310033 (E_RNA) where: Base-Base interactions energy: -497.729 where: short stacking energy: -220.905 Base-Backbone interact. energy: -1.246 local terms energy: -235.335496 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -38.471 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: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -700.486624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.486624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.486624 (E_RNA) where: Base-Base interactions energy: -467.719 where: short stacking energy: -200.153 Base-Backbone interact. energy: -1.589 local terms energy: -231.178731 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -57.938 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: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -660.234452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.234452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.234452 (E_RNA) where: Base-Base interactions energy: -433.441 where: short stacking energy: -219.021 Base-Backbone interact. energy: -1.404 local terms energy: -225.388838 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -60.402 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: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -574.140771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.140771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.140771 (E_RNA) where: Base-Base interactions energy: -362.983 where: short stacking energy: -167.175 Base-Backbone interact. energy: -1.367 local terms energy: -209.790881 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -540.544197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.544197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.544197 (E_RNA) where: Base-Base interactions energy: -333.093 where: short stacking energy: -179.813 Base-Backbone interact. energy: -1.721 local terms energy: -205.730187 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -439.118472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.118472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.118472 (E_RNA) where: Base-Base interactions energy: -262.713 where: short stacking energy: -110.640 Base-Backbone interact. energy: -0.409 local terms energy: -175.995549 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -28.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -492.658153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.658153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.658153 (E_RNA) where: Base-Base interactions energy: -312.237 where: short stacking energy: -141.565 Base-Backbone interact. energy: -0.038 local terms energy: -180.383055 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -324.553397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.553397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.553397 (E_RNA) where: Base-Base interactions energy: -180.781 where: short stacking energy: -104.590 Base-Backbone interact. energy: -0.952 local terms energy: -142.819979 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -6.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -341.749450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.749450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.749450 (E_RNA) where: Base-Base interactions energy: -186.761 where: short stacking energy: -100.186 Base-Backbone interact. energy: -0.580 local terms energy: -154.408131 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -7.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -203.133500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.133500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.133500 (E_RNA) where: Base-Base interactions energy: -87.246 where: short stacking energy: -69.188 Base-Backbone interact. energy: -0.131 local terms energy: -115.756759 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: 2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -737.168635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.168635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.168635 (E_RNA) where: Base-Base interactions energy: -495.486 where: short stacking energy: -224.977 Base-Backbone interact. energy: -2.600 local terms energy: -239.082582 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -51.419 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -58.352 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: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -649.091647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.091647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.091647 (E_RNA) where: Base-Base interactions energy: -426.109 where: short stacking energy: -201.991 Base-Backbone interact. energy: -1.741 local terms energy: -221.242359 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -678.878332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.878332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.878332 (E_RNA) where: Base-Base interactions energy: -458.065 where: short stacking energy: -187.758 Base-Backbone interact. energy: -1.827 local terms energy: -218.986395 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -49.982 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -55.252 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: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -547.228288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.228288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.228288 (E_RNA) where: Base-Base interactions energy: -328.554 where: short stacking energy: -175.363 Base-Backbone interact. energy: -0.778 local terms energy: -217.896406 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -539.838314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.838314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.838314 (E_RNA) where: Base-Base interactions energy: -348.164 where: short stacking energy: -153.442 Base-Backbone interact. energy: -0.111 local terms energy: -191.563469 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -44.273 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: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -477.491715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.491715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.491715 (E_RNA) where: Base-Base interactions energy: -314.117 where: short stacking energy: -149.132 Base-Backbone interact. energy: 1.567 local terms energy: -164.941465 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -26.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -437.605816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.605816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.605816 (E_RNA) where: Base-Base interactions energy: -259.133 where: short stacking energy: -136.338 Base-Backbone interact. energy: -0.692 local terms energy: -177.780371 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -51.118 flat angles C4'-P-C4' energy: -43.188 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -341.210695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.210695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.210695 (E_RNA) where: Base-Base interactions energy: -204.769 where: short stacking energy: -106.167 Base-Backbone interact. energy: -0.724 local terms energy: -135.717226 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -14.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -302.366008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.366008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.366008 (E_RNA) where: Base-Base interactions energy: -168.849 where: short stacking energy: -77.653 Base-Backbone interact. energy: 1.653 local terms energy: -135.170763 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -29.772 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: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -194.996271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.996271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.996271 (E_RNA) where: Base-Base interactions energy: -83.767 where: short stacking energy: -76.294 Base-Backbone interact. energy: 1.131 local terms energy: -112.360178 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: 7.951 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: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -713.007266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.007266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.007266 (E_RNA) where: Base-Base interactions energy: -470.228 where: short stacking energy: -218.641 Base-Backbone interact. energy: -1.812 local terms energy: -240.966599 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -52.987 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -62.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -650.252798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.252798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.252798 (E_RNA) where: Base-Base interactions energy: -415.787 where: short stacking energy: -190.730 Base-Backbone interact. energy: -0.822 local terms energy: -233.643273 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -53.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -682.165059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.165059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.165059 (E_RNA) where: Base-Base interactions energy: -450.172 where: short stacking energy: -206.522 Base-Backbone interact. energy: -1.009 local terms energy: -230.984808 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -58.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -548.984776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.984776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.984776 (E_RNA) where: Base-Base interactions energy: -355.558 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.378 local terms energy: -193.049685 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -570.632847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.632847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.632847 (E_RNA) where: Base-Base interactions energy: -379.000 where: short stacking energy: -164.663 Base-Backbone interact. energy: -1.067 local terms energy: -190.565802 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -468.371176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.371176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.371176 (E_RNA) where: Base-Base interactions energy: -294.846 where: short stacking energy: -149.212 Base-Backbone interact. energy: 2.488 local terms energy: -176.013139 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -456.936203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.936203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.936203 (E_RNA) where: Base-Base interactions energy: -277.683 where: short stacking energy: -124.026 Base-Backbone interact. energy: 1.101 local terms energy: -180.354706 where: bonds (distance) C4'-P energy: -52.110 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -26.440 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: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -351.796779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.796779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.796779 (E_RNA) where: Base-Base interactions energy: -200.365 where: short stacking energy: -132.686 Base-Backbone interact. energy: 1.377 local terms energy: -152.808090 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -26.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -308.108036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.108036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.108036 (E_RNA) where: Base-Base interactions energy: -159.462 where: short stacking energy: -95.258 Base-Backbone interact. energy: -0.621 local terms energy: -148.025182 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -10.325 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: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -228.318800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.318800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.318800 (E_RNA) where: Base-Base interactions energy: -87.695 where: short stacking energy: -70.591 Base-Backbone interact. energy: -1.075 local terms energy: -139.548760 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -22.451 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: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -734.523886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.523886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.523886 (E_RNA) where: Base-Base interactions energy: -493.367 where: short stacking energy: -215.694 Base-Backbone interact. energy: -2.259 local terms energy: -238.898045 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -58.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -676.246529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.246529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.246529 (E_RNA) where: Base-Base interactions energy: -459.415 where: short stacking energy: -205.346 Base-Backbone interact. energy: 2.019 local terms energy: -218.850904 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -54.461 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: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -645.352315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.352315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.352315 (E_RNA) where: Base-Base interactions energy: -432.844 where: short stacking energy: -182.813 Base-Backbone interact. energy: -0.250 local terms energy: -212.258090 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -55.341 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: 47 Temperature: 1.050000 Total energy: -571.077961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.077961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.077961 (E_RNA) where: Base-Base interactions energy: -362.490 where: short stacking energy: -167.881 Base-Backbone interact. energy: -1.758 local terms energy: -206.829853 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -555.202326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.202326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.202326 (E_RNA) where: Base-Base interactions energy: -349.609 where: short stacking energy: -189.902 Base-Backbone interact. energy: -1.166 local terms energy: -204.427335 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -49.630 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: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -485.367496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.367496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.367496 (E_RNA) where: Base-Base interactions energy: -297.932 where: short stacking energy: -165.947 Base-Backbone interact. energy: 0.130 local terms energy: -187.565601 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -439.221274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.221274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.221274 (E_RNA) where: Base-Base interactions energy: -279.039 where: short stacking energy: -124.876 Base-Backbone interact. energy: -1.601 local terms energy: -158.580665 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -387.799936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.799936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.799936 (E_RNA) where: Base-Base interactions energy: -218.250 where: short stacking energy: -109.949 Base-Backbone interact. energy: -1.112 local terms energy: -168.437476 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -20.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -281.000342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.000342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.000342 (E_RNA) where: Base-Base interactions energy: -149.828 where: short stacking energy: -87.880 Base-Backbone interact. energy: -1.847 local terms energy: -129.324913 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: 4.202 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: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -207.332257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.332257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.332257 (E_RNA) where: Base-Base interactions energy: -81.038 where: short stacking energy: -74.282 Base-Backbone interact. energy: -1.438 local terms energy: -124.856353 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -724.422631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.422631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.422631 (E_RNA) where: Base-Base interactions energy: -488.320 where: short stacking energy: -214.660 Base-Backbone interact. energy: -0.834 local terms energy: -235.269366 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -37.342 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: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -696.550578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.550578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.550578 (E_RNA) where: Base-Base interactions energy: -478.737 where: short stacking energy: -217.526 Base-Backbone interact. energy: -0.776 local terms energy: -217.036912 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -46.794 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -59.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -577.008503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.008503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.008503 (E_RNA) where: Base-Base interactions energy: -390.046 where: short stacking energy: -158.776 Base-Backbone interact. energy: -1.732 local terms energy: -185.229747 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -623.930632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.930632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.930632 (E_RNA) where: Base-Base interactions energy: -426.839 where: short stacking energy: -181.486 Base-Backbone interact. energy: -1.357 local terms energy: -195.734694 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -530.994904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.994904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.994904 (E_RNA) where: Base-Base interactions energy: -322.475 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.569 local terms energy: -207.950573 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -24.985 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: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -462.226122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.226122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.226122 (E_RNA) where: Base-Base interactions energy: -293.766 where: short stacking energy: -143.579 Base-Backbone interact. energy: -2.152 local terms energy: -166.307487 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -28.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -445.705256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.705256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.705256 (E_RNA) where: Base-Base interactions energy: -291.158 where: short stacking energy: -134.783 Base-Backbone interact. energy: 0.649 local terms energy: -155.195947 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -20.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -335.249097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.249097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.249097 (E_RNA) where: Base-Base interactions energy: -181.203 where: short stacking energy: -101.646 Base-Backbone interact. energy: -0.304 local terms energy: -153.741912 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -10.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -307.890244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.890244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.890244 (E_RNA) where: Base-Base interactions energy: -152.833 where: short stacking energy: -96.719 Base-Backbone interact. energy: 1.377 local terms energy: -156.434820 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -10.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -224.304879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.304879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.304879 (E_RNA) where: Base-Base interactions energy: -99.597 where: short stacking energy: -81.627 Base-Backbone interact. energy: -0.461 local terms energy: -124.246789 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: 3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -742.462442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.462442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.462442 (E_RNA) where: Base-Base interactions energy: -508.451 where: short stacking energy: -231.883 Base-Backbone interact. energy: -0.886 local terms energy: -233.125920 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -53.242 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -63.144 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: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -717.818740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.818740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.818740 (E_RNA) where: Base-Base interactions energy: -483.474 where: short stacking energy: -211.317 Base-Backbone interact. energy: -1.568 local terms energy: -232.777502 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -64.038 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: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -591.825150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.825150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.825150 (E_RNA) where: Base-Base interactions energy: -378.239 where: short stacking energy: -170.080 Base-Backbone interact. energy: 1.068 local terms energy: -214.653860 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -633.607670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.607670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.607670 (E_RNA) where: Base-Base interactions energy: -427.787 where: short stacking energy: -193.846 Base-Backbone interact. energy: -0.739 local terms energy: -205.082354 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -548.050475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.050475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.050475 (E_RNA) where: Base-Base interactions energy: -325.854 where: short stacking energy: -174.543 Base-Backbone interact. energy: -0.786 local terms energy: -221.410121 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -44.105 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: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -479.406171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.406171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.406171 (E_RNA) where: Base-Base interactions energy: -301.494 where: short stacking energy: -146.003 Base-Backbone interact. energy: -1.939 local terms energy: -175.972678 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -467.092784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.092784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.092784 (E_RNA) where: Base-Base interactions energy: -294.699 where: short stacking energy: -146.797 Base-Backbone interact. energy: 0.881 local terms energy: -173.274778 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -30.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -309.507557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.507557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.507557 (E_RNA) where: Base-Base interactions energy: -141.796 where: short stacking energy: -69.334 Base-Backbone interact. energy: -1.376 local terms energy: -166.335653 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -5.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -336.698709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.698709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.698709 (E_RNA) where: Base-Base interactions energy: -187.850 where: short stacking energy: -114.037 Base-Backbone interact. energy: -0.790 local terms energy: -148.059344 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -12.851 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: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -202.571125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.571125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.571125 (E_RNA) where: Base-Base interactions energy: -62.072 where: short stacking energy: -51.927 Base-Backbone interact. energy: -1.584 local terms energy: -138.914891 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -0.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -737.791560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.791560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.791560 (E_RNA) where: Base-Base interactions energy: -494.118 where: short stacking energy: -214.237 Base-Backbone interact. energy: -0.947 local terms energy: -242.726358 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -62.131 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: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -706.125535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.125535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.125535 (E_RNA) where: Base-Base interactions energy: -477.227 where: short stacking energy: -214.446 Base-Backbone interact. energy: -0.939 local terms energy: -227.959840 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -54.658 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -66.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -654.542290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.542290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.542290 (E_RNA) where: Base-Base interactions energy: -451.206 where: short stacking energy: -205.613 Base-Backbone interact. energy: -0.893 local terms energy: -202.443432 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -54.632 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: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -564.332020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.332020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.332020 (E_RNA) where: Base-Base interactions energy: -380.143 where: short stacking energy: -171.962 Base-Backbone interact. energy: -0.343 local terms energy: -183.846333 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -570.270703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.270703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.270703 (E_RNA) where: Base-Base interactions energy: -355.979 where: short stacking energy: -197.265 Base-Backbone interact. energy: 0.494 local terms energy: -214.785763 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -492.130417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.130417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.130417 (E_RNA) where: Base-Base interactions energy: -302.293 where: short stacking energy: -155.851 Base-Backbone interact. energy: 1.216 local terms energy: -191.052491 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -407.223004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.223004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.223004 (E_RNA) where: Base-Base interactions energy: -248.546 where: short stacking energy: -125.485 Base-Backbone interact. energy: -1.511 local terms energy: -157.166163 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -304.473345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.473345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.473345 (E_RNA) where: Base-Base interactions energy: -152.660 where: short stacking energy: -85.908 Base-Backbone interact. energy: -1.284 local terms energy: -150.530054 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -5.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -221.181239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.181239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.181239 (E_RNA) where: Base-Base interactions energy: -93.321 where: short stacking energy: -73.438 Base-Backbone interact. energy: 1.930 local terms energy: -129.791113 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -5.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -273.855993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.855993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.855993 (E_RNA) where: Base-Base interactions energy: -146.399 where: short stacking energy: -79.791 Base-Backbone interact. energy: -0.621 local terms energy: -126.836050 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -4.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -722.591329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.591329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.591329 (E_RNA) where: Base-Base interactions energy: -485.249 where: short stacking energy: -218.185 Base-Backbone interact. energy: -1.677 local terms energy: -235.665179 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -61.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -697.860290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.860290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.860290 (E_RNA) where: Base-Base interactions energy: -457.463 where: short stacking energy: -224.650 Base-Backbone interact. energy: -1.318 local terms energy: -239.079313 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -63.634 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: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -665.047985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.047985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.047985 (E_RNA) where: Base-Base interactions energy: -450.246 where: short stacking energy: -214.896 Base-Backbone interact. energy: -0.875 local terms energy: -213.927014 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -59.613 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: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -578.679266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.679266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.679266 (E_RNA) where: Base-Base interactions energy: -359.966 where: short stacking energy: -198.050 Base-Backbone interact. energy: 0.397 local terms energy: -219.110225 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -48.275 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: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -554.209167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.209167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.209167 (E_RNA) where: Base-Base interactions energy: -358.952 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.859 local terms energy: -194.397510 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -37.636 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: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -468.875780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.875780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.875780 (E_RNA) where: Base-Base interactions energy: -285.767 where: short stacking energy: -141.177 Base-Backbone interact. energy: -1.882 local terms energy: -181.226669 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -25.868 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: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -461.153613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.153613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.153613 (E_RNA) where: Base-Base interactions energy: -266.609 where: short stacking energy: -146.124 Base-Backbone interact. energy: -0.237 local terms energy: -194.307835 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -319.955603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.955603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.955603 (E_RNA) where: Base-Base interactions energy: -177.776 where: short stacking energy: -103.308 Base-Backbone interact. energy: 1.472 local terms energy: -143.651802 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -10.622 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: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -220.838434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.838434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.838434 (E_RNA) where: Base-Base interactions energy: -91.705 where: short stacking energy: -75.951 Base-Backbone interact. energy: 3.212 local terms energy: -132.345672 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -264.938961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.938961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.938961 (E_RNA) where: Base-Base interactions energy: -118.234 where: short stacking energy: -53.463 Base-Backbone interact. energy: -1.963 local terms energy: -144.742630 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: 2.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -722.591104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.591104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.591104 (E_RNA) where: Base-Base interactions energy: -482.270 where: short stacking energy: -226.014 Base-Backbone interact. energy: -2.324 local terms energy: -237.997328 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -67.364 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: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -698.776324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.776324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.776324 (E_RNA) where: Base-Base interactions energy: -462.125 where: short stacking energy: -207.435 Base-Backbone interact. energy: -2.525 local terms energy: -234.126073 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -62.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -587.359510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.359510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.359510 (E_RNA) where: Base-Base interactions energy: -369.341 where: short stacking energy: -185.702 Base-Backbone interact. energy: 0.411 local terms energy: -218.429018 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -49.447 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: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -612.040789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.040789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.040789 (E_RNA) where: Base-Base interactions energy: -402.749 where: short stacking energy: -181.660 Base-Backbone interact. energy: -0.823 local terms energy: -208.469171 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -532.042870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.042870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.042870 (E_RNA) where: Base-Base interactions energy: -342.041 where: short stacking energy: -157.962 Base-Backbone interact. energy: 1.170 local terms energy: -191.172056 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -30.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -476.556839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.556839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.556839 (E_RNA) where: Base-Base interactions energy: -296.217 where: short stacking energy: -157.245 Base-Backbone interact. energy: 2.038 local terms energy: -182.377442 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -455.187353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.187353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.187353 (E_RNA) where: Base-Base interactions energy: -280.033 where: short stacking energy: -137.720 Base-Backbone interact. energy: -0.781 local terms energy: -174.373392 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -359.606170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.606170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.606170 (E_RNA) where: Base-Base interactions energy: -236.852 where: short stacking energy: -116.364 Base-Backbone interact. energy: -1.780 local terms energy: -120.973995 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -6.809 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: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -283.638344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.638344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.638344 (E_RNA) where: Base-Base interactions energy: -133.737 where: short stacking energy: -87.913 Base-Backbone interact. energy: -0.458 local terms energy: -149.443183 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -203.272863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.272863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.272863 (E_RNA) where: Base-Base interactions energy: -71.036 where: short stacking energy: -59.111 Base-Backbone interact. energy: -0.426 local terms energy: -131.810931 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: 4.861 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: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -725.299839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.299839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.299839 (E_RNA) where: Base-Base interactions energy: -465.633 where: short stacking energy: -214.450 Base-Backbone interact. energy: -0.383 local terms energy: -259.284088 where: bonds (distance) C4'-P energy: -51.673 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -67.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -724.431426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.431426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.431426 (E_RNA) where: Base-Base interactions energy: -485.503 where: short stacking energy: -226.560 Base-Backbone interact. energy: -4.034 local terms energy: -234.894495 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -65.691 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: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -601.909545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.909545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.909545 (E_RNA) where: Base-Base interactions energy: -381.220 where: short stacking energy: -196.118 Base-Backbone interact. energy: -0.707 local terms energy: -219.982893 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -55.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -619.877788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.877788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.877788 (E_RNA) where: Base-Base interactions energy: -406.166 where: short stacking energy: -174.322 Base-Backbone interact. energy: -1.057 local terms energy: -212.655564 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -52.655 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -544.321857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.321857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.321857 (E_RNA) where: Base-Base interactions energy: -351.808 where: short stacking energy: -160.570 Base-Backbone interact. energy: -3.075 local terms energy: -189.438920 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -36.857 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: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -472.339450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.339450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.339450 (E_RNA) where: Base-Base interactions energy: -287.688 where: short stacking energy: -152.385 Base-Backbone interact. energy: 0.969 local terms energy: -185.620705 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -31.953 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: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -459.545818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.545818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.545818 (E_RNA) where: Base-Base interactions energy: -290.777 where: short stacking energy: -149.072 Base-Backbone interact. energy: 0.689 local terms energy: -169.458071 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -366.499254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.499254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.499254 (E_RNA) where: Base-Base interactions energy: -217.593 where: short stacking energy: -109.718 Base-Backbone interact. energy: -0.370 local terms energy: -148.536356 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -18.952 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: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -301.404410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.404410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.404410 (E_RNA) where: Base-Base interactions energy: -150.962 where: short stacking energy: -93.682 Base-Backbone interact. energy: -1.211 local terms energy: -149.230632 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -19.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -185.782293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.782293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.782293 (E_RNA) where: Base-Base interactions energy: -60.307 where: short stacking energy: -56.448 Base-Backbone interact. energy: -0.808 local terms energy: -124.667174 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: 4.435 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: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -736.531333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.531333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.531333 (E_RNA) where: Base-Base interactions energy: -478.564 where: short stacking energy: -227.035 Base-Backbone interact. energy: -1.174 local terms energy: -256.793373 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -52.767 flat angles C4'-P-C4' energy: -58.985 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -68.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -705.085224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.085224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.085224 (E_RNA) where: Base-Base interactions energy: -463.986 where: short stacking energy: -217.232 Base-Backbone interact. energy: -2.057 local terms energy: -239.042105 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -65.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -626.784370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.784370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.784370 (E_RNA) where: Base-Base interactions energy: -417.522 where: short stacking energy: -180.084 Base-Backbone interact. energy: -1.008 local terms energy: -208.253731 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -604.595179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.595179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.595179 (E_RNA) where: Base-Base interactions energy: -382.661 where: short stacking energy: -189.638 Base-Backbone interact. energy: -0.243 local terms energy: -221.691624 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -53.820 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: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -544.967239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.967239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.967239 (E_RNA) where: Base-Base interactions energy: -352.923 where: short stacking energy: -153.566 Base-Backbone interact. energy: -1.246 local terms energy: -190.798345 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -32.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -472.201017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.201017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.201017 (E_RNA) where: Base-Base interactions energy: -293.862 where: short stacking energy: -146.130 Base-Backbone interact. energy: 0.204 local terms energy: -178.543077 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -449.749901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.749901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.749901 (E_RNA) where: Base-Base interactions energy: -264.248 where: short stacking energy: -140.485 Base-Backbone interact. energy: 0.287 local terms energy: -185.788716 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -343.172186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.172186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.172186 (E_RNA) where: Base-Base interactions energy: -198.270 where: short stacking energy: -97.516 Base-Backbone interact. energy: -2.278 local terms energy: -142.623806 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -273.605105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.605105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.605105 (E_RNA) where: Base-Base interactions energy: -145.607 where: short stacking energy: -87.589 Base-Backbone interact. energy: -0.574 local terms energy: -127.423879 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: 3.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -198.967773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.967773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.967773 (E_RNA) where: Base-Base interactions energy: -76.555 where: short stacking energy: -70.338 Base-Backbone interact. energy: 0.775 local terms energy: -123.187196 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -5.271 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: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -732.842680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.842680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.842680 (E_RNA) where: Base-Base interactions energy: -487.491 where: short stacking energy: -243.384 Base-Backbone interact. energy: -1.940 local terms energy: -243.410959 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -55.949 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -66.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -737.187593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.187593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.187593 (E_RNA) where: Base-Base interactions energy: -495.632 where: short stacking energy: -230.173 Base-Backbone interact. energy: -3.316 local terms energy: -238.239521 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -65.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -635.165513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.165513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.165513 (E_RNA) where: Base-Base interactions energy: -427.373 where: short stacking energy: -192.668 Base-Backbone interact. energy: -1.019 local terms energy: -206.773310 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -53.155 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: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -575.987153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.987153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.987153 (E_RNA) where: Base-Base interactions energy: -369.404 where: short stacking energy: -178.984 Base-Backbone interact. energy: -0.307 local terms energy: -206.276213 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -512.167094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.167094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.167094 (E_RNA) where: Base-Base interactions energy: -314.270 where: short stacking energy: -157.246 Base-Backbone interact. energy: -1.075 local terms energy: -196.822605 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -47.922 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -472.347689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.347689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.347689 (E_RNA) where: Base-Base interactions energy: -315.293 where: short stacking energy: -146.435 Base-Backbone interact. energy: -0.341 local terms energy: -156.713292 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -471.963658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.963658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.963658 (E_RNA) where: Base-Base interactions energy: -277.115 where: short stacking energy: -148.610 Base-Backbone interact. energy: -0.635 local terms energy: -194.214100 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -40.727 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: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -353.373692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.373692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.373692 (E_RNA) where: Base-Base interactions energy: -190.718 where: short stacking energy: -75.264 Base-Backbone interact. energy: 2.141 local terms energy: -164.797520 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -14.699 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: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -247.127660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.127660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.127660 (E_RNA) where: Base-Base interactions energy: -113.913 where: short stacking energy: -78.961 Base-Backbone interact. energy: -0.327 local terms energy: -132.887510 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -1.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -200.842519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.842519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.842519 (E_RNA) where: Base-Base interactions energy: -85.167 where: short stacking energy: -67.006 Base-Backbone interact. energy: -0.157 local terms energy: -115.518678 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: 6.516 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: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -731.869838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.869838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.869838 (E_RNA) where: Base-Base interactions energy: -490.907 where: short stacking energy: -236.169 Base-Backbone interact. energy: -1.973 local terms energy: -238.990026 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -66.737 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: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -703.698319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.698319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.698319 (E_RNA) where: Base-Base interactions energy: -467.659 where: short stacking energy: -235.687 Base-Backbone interact. energy: -0.626 local terms energy: -235.413602 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -66.412 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: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -655.778161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.778161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.778161 (E_RNA) where: Base-Base interactions energy: -427.057 where: short stacking energy: -191.468 Base-Backbone interact. energy: -0.468 local terms energy: -228.253508 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -561.928140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.928140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.928140 (E_RNA) where: Base-Base interactions energy: -344.368 where: short stacking energy: -188.204 Base-Backbone interact. energy: -0.032 local terms energy: -217.528295 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -38.000 tors. eta vs tors. theta energy: -55.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -532.722771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.722771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.722771 (E_RNA) where: Base-Base interactions energy: -348.387 where: short stacking energy: -156.765 Base-Backbone interact. energy: -0.403 local terms energy: -183.932810 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -38.656 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: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -477.082889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.082889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.082889 (E_RNA) where: Base-Base interactions energy: -288.962 where: short stacking energy: -145.898 Base-Backbone interact. energy: 2.930 local terms energy: -191.050949 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -480.517605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.517605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.517605 (E_RNA) where: Base-Base interactions energy: -290.615 where: short stacking energy: -146.277 Base-Backbone interact. energy: -0.215 local terms energy: -189.688040 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -34.289 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: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -321.741094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.741094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.741094 (E_RNA) where: Base-Base interactions energy: -174.794 where: short stacking energy: -116.548 Base-Backbone interact. energy: 0.728 local terms energy: -147.674562 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -23.614 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: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -257.786979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.786979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.786979 (E_RNA) where: Base-Base interactions energy: -118.011 where: short stacking energy: -88.503 Base-Backbone interact. energy: 0.380 local terms energy: -140.155662 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -10.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -214.465473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.465473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.465473 (E_RNA) where: Base-Base interactions energy: -91.506 where: short stacking energy: -82.429 Base-Backbone interact. energy: -0.525 local terms energy: -122.434312 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -7.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -735.254567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.254567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.254567 (E_RNA) where: Base-Base interactions energy: -488.960 where: short stacking energy: -232.038 Base-Backbone interact. energy: -2.570 local terms energy: -243.724175 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -69.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -706.438585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.438585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.438585 (E_RNA) where: Base-Base interactions energy: -454.638 where: short stacking energy: -226.806 Base-Backbone interact. energy: -0.991 local terms energy: -250.809711 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -51.628 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -69.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -633.940051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.940051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.940051 (E_RNA) where: Base-Base interactions energy: -415.900 where: short stacking energy: -202.668 Base-Backbone interact. energy: 0.719 local terms energy: -218.758960 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -52.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -599.259604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.259604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.259604 (E_RNA) where: Base-Base interactions energy: -371.675 where: short stacking energy: -177.934 Base-Backbone interact. energy: -0.797 local terms energy: -226.788181 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -515.647328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.647328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.647328 (E_RNA) where: Base-Base interactions energy: -319.444 where: short stacking energy: -156.366 Base-Backbone interact. energy: 0.126 local terms energy: -196.329439 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -484.103259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.103259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.103259 (E_RNA) where: Base-Base interactions energy: -291.122 where: short stacking energy: -130.019 Base-Backbone interact. energy: -0.305 local terms energy: -192.676415 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -24.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -453.394808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.394808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.394808 (E_RNA) where: Base-Base interactions energy: -293.265 where: short stacking energy: -148.158 Base-Backbone interact. energy: -0.849 local terms energy: -159.281023 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -32.212 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: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -337.397734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.397734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.397734 (E_RNA) where: Base-Base interactions energy: -195.579 where: short stacking energy: -91.533 Base-Backbone interact. energy: -0.108 local terms energy: -141.710361 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -21.166 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: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -318.001396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.001396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.001396 (E_RNA) where: Base-Base interactions energy: -170.793 where: short stacking energy: -103.042 Base-Backbone interact. energy: 0.247 local terms energy: -147.455592 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -19.207 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: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -232.131571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.131571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.131571 (E_RNA) where: Base-Base interactions energy: -112.913 where: short stacking energy: -74.264 Base-Backbone interact. energy: 1.263 local terms energy: -120.482162 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -2.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -750.120293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.120293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.120293 (E_RNA) where: Base-Base interactions energy: -499.884 where: short stacking energy: -245.669 Base-Backbone interact. energy: -1.778 local terms energy: -248.458127 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -69.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -690.838646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.838646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.838646 (E_RNA) where: Base-Base interactions energy: -461.541 where: short stacking energy: -202.184 Base-Backbone interact. energy: -2.808 local terms energy: -226.490210 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -57.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -676.514525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.514525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.514525 (E_RNA) where: Base-Base interactions energy: -435.141 where: short stacking energy: -205.734 Base-Backbone interact. energy: -1.722 local terms energy: -239.651108 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -35.872 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: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -588.041352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.041352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.041352 (E_RNA) where: Base-Base interactions energy: -371.424 where: short stacking energy: -191.348 Base-Backbone interact. energy: -0.294 local terms energy: -216.323145 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -518.233770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.233770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.233770 (E_RNA) where: Base-Base interactions energy: -304.436 where: short stacking energy: -152.734 Base-Backbone interact. energy: -1.769 local terms energy: -212.028925 where: bonds (distance) C4'-P energy: -50.249 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -48.292 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: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -476.630788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.630788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.630788 (E_RNA) where: Base-Base interactions energy: -292.522 where: short stacking energy: -138.928 Base-Backbone interact. energy: -1.360 local terms energy: -182.749488 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -21.792 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: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -472.106990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.106990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.106990 (E_RNA) where: Base-Base interactions energy: -301.469 where: short stacking energy: -145.891 Base-Backbone interact. energy: -1.004 local terms energy: -169.633733 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -28.119 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: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -314.775917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.775917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.775917 (E_RNA) where: Base-Base interactions energy: -164.171 where: short stacking energy: -110.891 Base-Backbone interact. energy: -1.936 local terms energy: -148.669007 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -15.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -304.216085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.216085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.216085 (E_RNA) where: Base-Base interactions energy: -166.935 where: short stacking energy: -83.657 Base-Backbone interact. energy: -0.996 local terms energy: -136.284716 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -2.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -195.063628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.063628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.063628 (E_RNA) where: Base-Base interactions energy: -70.958 where: short stacking energy: -62.276 Base-Backbone interact. energy: -0.331 local terms energy: -123.774436 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: 1.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -739.814429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.814429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.814429 (E_RNA) where: Base-Base interactions energy: -520.982 where: short stacking energy: -226.780 Base-Backbone interact. energy: -1.869 local terms energy: -216.962936 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -60.615 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: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -683.688279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.688279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.688279 (E_RNA) where: Base-Base interactions energy: -438.791 where: short stacking energy: -202.415 Base-Backbone interact. energy: -2.542 local terms energy: -242.355280 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -62.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -647.841474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.841474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.841474 (E_RNA) where: Base-Base interactions energy: -441.423 where: short stacking energy: -212.135 Base-Backbone interact. energy: -1.314 local terms energy: -205.104169 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -55.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -574.879158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.879158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.879158 (E_RNA) where: Base-Base interactions energy: -359.218 where: short stacking energy: -182.516 Base-Backbone interact. energy: -3.762 local terms energy: -211.898467 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -52.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -525.745133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.745133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.745133 (E_RNA) where: Base-Base interactions energy: -347.937 where: short stacking energy: -147.902 Base-Backbone interact. energy: -0.305 local terms energy: -177.502604 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -498.880258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.880258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.880258 (E_RNA) where: Base-Base interactions energy: -316.578 where: short stacking energy: -147.874 Base-Backbone interact. energy: -1.384 local terms energy: -180.918459 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -35.079 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: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -466.516479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.516479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.516479 (E_RNA) where: Base-Base interactions energy: -289.633 where: short stacking energy: -129.962 Base-Backbone interact. energy: -0.864 local terms energy: -176.019516 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -356.685344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.685344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.685344 (E_RNA) where: Base-Base interactions energy: -198.479 where: short stacking energy: -111.321 Base-Backbone interact. energy: -1.204 local terms energy: -157.002807 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -12.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -297.527312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.527312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.527312 (E_RNA) where: Base-Base interactions energy: -154.702 where: short stacking energy: -91.129 Base-Backbone interact. energy: -0.500 local terms energy: -142.324500 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -10.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -227.416997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.416997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.416997 (E_RNA) where: Base-Base interactions energy: -88.090 where: short stacking energy: -71.430 Base-Backbone interact. energy: 0.710 local terms energy: -140.036540 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -8.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -720.273777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.273777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.273777 (E_RNA) where: Base-Base interactions energy: -482.464 where: short stacking energy: -222.551 Base-Backbone interact. energy: -1.010 local terms energy: -236.800147 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -64.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -690.293698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.293698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.293698 (E_RNA) where: Base-Base interactions energy: -474.143 where: short stacking energy: -222.048 Base-Backbone interact. energy: 0.226 local terms energy: -216.377061 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -59.220 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: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -668.615827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.615827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.615827 (E_RNA) where: Base-Base interactions energy: -430.621 where: short stacking energy: -210.727 Base-Backbone interact. energy: -1.076 local terms energy: -236.919579 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -56.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -570.028267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.028267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.028267 (E_RNA) where: Base-Base interactions energy: -358.639 where: short stacking energy: -190.940 Base-Backbone interact. energy: -0.959 local terms energy: -210.430712 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -55.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -538.162838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.162838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.162838 (E_RNA) where: Base-Base interactions energy: -348.031 where: short stacking energy: -160.611 Base-Backbone interact. energy: -1.614 local terms energy: -188.518503 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -467.432165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.432165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.432165 (E_RNA) where: Base-Base interactions energy: -305.862 where: short stacking energy: -140.052 Base-Backbone interact. energy: -1.067 local terms energy: -160.503241 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -29.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -462.215009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.215009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.215009 (E_RNA) where: Base-Base interactions energy: -284.355 where: short stacking energy: -146.023 Base-Backbone interact. energy: -0.259 local terms energy: -177.600757 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -332.665717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.665717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.665717 (E_RNA) where: Base-Base interactions energy: -186.049 where: short stacking energy: -100.939 Base-Backbone interact. energy: 0.162 local terms energy: -146.779024 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -297.637437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.637437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.637437 (E_RNA) where: Base-Base interactions energy: -166.241 where: short stacking energy: -110.165 Base-Backbone interact. energy: 0.421 local terms energy: -131.817031 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: 4.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -214.871307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.871307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.871307 (E_RNA) where: Base-Base interactions energy: -74.856 where: short stacking energy: -47.010 Base-Backbone interact. energy: -0.434 local terms energy: -139.581493 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: 7.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -724.145116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.145116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.145116 (E_RNA) where: Base-Base interactions energy: -478.905 where: short stacking energy: -224.185 Base-Backbone interact. energy: -0.613 local terms energy: -244.627022 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -67.473 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: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -695.056837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.056837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.056837 (E_RNA) where: Base-Base interactions energy: -471.911 where: short stacking energy: -220.572 Base-Backbone interact. energy: -2.089 local terms energy: -221.057480 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -59.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -672.988504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.988504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.988504 (E_RNA) where: Base-Base interactions energy: -442.970 where: short stacking energy: -214.276 Base-Backbone interact. energy: -1.202 local terms energy: -228.815919 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -57.894 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: 61 Temperature: 1.050000 Total energy: -523.075954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.075954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.075954 (E_RNA) where: Base-Base interactions energy: -341.341 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.483 local terms energy: -181.252019 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -563.884852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.884852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.884852 (E_RNA) where: Base-Base interactions energy: -350.971 where: short stacking energy: -188.894 Base-Backbone interact. energy: -0.414 local terms energy: -212.500195 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -490.772930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.772930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.772930 (E_RNA) where: Base-Base interactions energy: -315.679 where: short stacking energy: -165.146 Base-Backbone interact. energy: 0.386 local terms energy: -175.479694 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -445.277661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.277661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.277661 (E_RNA) where: Base-Base interactions energy: -266.256 where: short stacking energy: -119.944 Base-Backbone interact. energy: -1.332 local terms energy: -177.689456 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -27.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -347.368077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.368077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.368077 (E_RNA) where: Base-Base interactions energy: -195.937 where: short stacking energy: -92.170 Base-Backbone interact. energy: 0.943 local terms energy: -152.373957 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -13.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -305.296460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.296460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.296460 (E_RNA) where: Base-Base interactions energy: -159.436 where: short stacking energy: -105.218 Base-Backbone interact. energy: -0.479 local terms energy: -145.381003 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -17.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -276.913449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.913449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.913449 (E_RNA) where: Base-Base interactions energy: -137.299 where: short stacking energy: -73.861 Base-Backbone interact. energy: -1.567 local terms energy: -138.046499 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -6.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -724.536973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.536973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.536973 (E_RNA) where: Base-Base interactions energy: -485.763 where: short stacking energy: -238.463 Base-Backbone interact. energy: -0.877 local terms energy: -237.897358 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -64.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -719.123705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.123705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.123705 (E_RNA) where: Base-Base interactions energy: -472.922 where: short stacking energy: -217.550 Base-Backbone interact. energy: -2.126 local terms energy: -244.075409 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -70.163 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: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -660.135755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.135755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.135755 (E_RNA) where: Base-Base interactions energy: -443.363 where: short stacking energy: -200.206 Base-Backbone interact. energy: 2.181 local terms energy: -218.954004 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -32.191 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: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -532.106859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.106859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.106859 (E_RNA) where: Base-Base interactions energy: -335.589 where: short stacking energy: -165.712 Base-Backbone interact. energy: -1.639 local terms energy: -194.878331 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -45.934 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: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -531.273391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.273391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.273391 (E_RNA) where: Base-Base interactions energy: -329.994 where: short stacking energy: -193.185 Base-Backbone interact. energy: -1.868 local terms energy: -199.412003 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -52.753 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: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -535.848862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.848862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.848862 (E_RNA) where: Base-Base interactions energy: -335.195 where: short stacking energy: -178.991 Base-Backbone interact. energy: -1.022 local terms energy: -199.631938 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -53.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -465.579254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.579254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.579254 (E_RNA) where: Base-Base interactions energy: -292.564 where: short stacking energy: -141.181 Base-Backbone interact. energy: -1.066 local terms energy: -171.948785 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -31.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -388.495248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.495248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.495248 (E_RNA) where: Base-Base interactions energy: -212.235 where: short stacking energy: -124.785 Base-Backbone interact. energy: -0.594 local terms energy: -175.666518 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -324.637232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.637232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.637232 (E_RNA) where: Base-Base interactions energy: -182.854 where: short stacking energy: -110.088 Base-Backbone interact. energy: 0.001 local terms energy: -141.785010 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -207.813535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.813535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.813535 (E_RNA) where: Base-Base interactions energy: -77.302 where: short stacking energy: -69.472 Base-Backbone interact. energy: 0.051 local terms energy: -130.561997 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -6.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -703.885978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.885978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.885978 (E_RNA) where: Base-Base interactions energy: -477.141 where: short stacking energy: -226.922 Base-Backbone interact. energy: -2.514 local terms energy: -224.231517 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -57.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -723.265868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.265868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.265868 (E_RNA) where: Base-Base interactions energy: -471.514 where: short stacking energy: -224.271 Base-Backbone interact. energy: -1.638 local terms energy: -250.113871 where: bonds (distance) C4'-P energy: -49.424 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -68.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -671.936135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.936135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.936135 (E_RNA) where: Base-Base interactions energy: -450.195 where: short stacking energy: -196.221 Base-Backbone interact. energy: -0.885 local terms energy: -220.855601 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -58.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -545.176435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.176435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.176435 (E_RNA) where: Base-Base interactions energy: -349.426 where: short stacking energy: -169.381 Base-Backbone interact. energy: 1.183 local terms energy: -196.933904 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -504.136757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.136757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.136757 (E_RNA) where: Base-Base interactions energy: -315.450 where: short stacking energy: -144.462 Base-Backbone interact. energy: 1.955 local terms energy: -190.641452 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -30.688 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: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -533.289193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.289193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.289193 (E_RNA) where: Base-Base interactions energy: -332.590 where: short stacking energy: -178.821 Base-Backbone interact. energy: 2.119 local terms energy: -202.818074 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -446.614049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.614049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.614049 (E_RNA) where: Base-Base interactions energy: -252.706 where: short stacking energy: -124.385 Base-Backbone interact. energy: -0.676 local terms energy: -193.231821 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -365.399428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.399428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.399428 (E_RNA) where: Base-Base interactions energy: -204.903 where: short stacking energy: -106.953 Base-Backbone interact. energy: -0.692 local terms energy: -159.804340 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -11.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -299.479046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.479046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.479046 (E_RNA) where: Base-Base interactions energy: -143.243 where: short stacking energy: -89.229 Base-Backbone interact. energy: -0.955 local terms energy: -155.281047 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -7.150 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: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -219.101803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.101803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.101803 (E_RNA) where: Base-Base interactions energy: -86.153 where: short stacking energy: -67.702 Base-Backbone interact. energy: -0.681 local terms energy: -132.267913 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: 0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -712.329014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.329014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.329014 (E_RNA) where: Base-Base interactions energy: -479.899 where: short stacking energy: -227.018 Base-Backbone interact. energy: -2.206 local terms energy: -230.223192 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -57.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -710.759588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.759588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.759588 (E_RNA) where: Base-Base interactions energy: -480.503 where: short stacking energy: -220.757 Base-Backbone interact. energy: -1.046 local terms energy: -229.210998 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -61.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -669.009319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.009319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.009319 (E_RNA) where: Base-Base interactions energy: -430.109 where: short stacking energy: -192.736 Base-Backbone interact. energy: -2.467 local terms energy: -236.433372 where: bonds (distance) C4'-P energy: -48.536 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -564.088607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.088607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.088607 (E_RNA) where: Base-Base interactions energy: -352.039 where: short stacking energy: -175.705 Base-Backbone interact. energy: 0.407 local terms energy: -212.456375 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -572.342068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.342068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.342068 (E_RNA) where: Base-Base interactions energy: -360.676 where: short stacking energy: -195.350 Base-Backbone interact. energy: -1.341 local terms energy: -210.325779 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -52.230 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: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -495.332033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.332033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.332033 (E_RNA) where: Base-Base interactions energy: -303.169 where: short stacking energy: -138.601 Base-Backbone interact. energy: -1.180 local terms energy: -190.982584 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -33.995 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: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -460.821189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.821189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.821189 (E_RNA) where: Base-Base interactions energy: -301.305 where: short stacking energy: -138.566 Base-Backbone interact. energy: -0.747 local terms energy: -158.768890 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -23.051 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: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -426.653360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.653360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.653360 (E_RNA) where: Base-Base interactions energy: -267.261 where: short stacking energy: -126.806 Base-Backbone interact. energy: -0.801 local terms energy: -158.591430 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -27.629 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: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -299.061922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.061922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.061922 (E_RNA) where: Base-Base interactions energy: -142.218 where: short stacking energy: -87.941 Base-Backbone interact. energy: -0.310 local terms energy: -156.533385 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -30.306 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: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -203.376349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.376349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.376349 (E_RNA) where: Base-Base interactions energy: -60.303 where: short stacking energy: -57.492 Base-Backbone interact. energy: 0.604 local terms energy: -143.678181 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -9.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -711.526772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.526772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.526772 (E_RNA) where: Base-Base interactions energy: -475.296 where: short stacking energy: -230.258 Base-Backbone interact. energy: -1.472 local terms energy: -234.758851 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -61.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -715.532614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.532614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.532614 (E_RNA) where: Base-Base interactions energy: -489.369 where: short stacking energy: -237.495 Base-Backbone interact. energy: -1.495 local terms energy: -224.668495 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -29.695 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: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -645.170300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.170300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.170300 (E_RNA) where: Base-Base interactions energy: -422.127 where: short stacking energy: -197.466 Base-Backbone interact. energy: -1.257 local terms energy: -221.786550 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -52.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -584.388693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.388693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.388693 (E_RNA) where: Base-Base interactions energy: -366.393 where: short stacking energy: -193.570 Base-Backbone interact. energy: -1.682 local terms energy: -216.314412 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -553.559695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.559695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.559695 (E_RNA) where: Base-Base interactions energy: -371.245 where: short stacking energy: -170.151 Base-Backbone interact. energy: 0.619 local terms energy: -182.933267 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -22.865 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: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -526.097261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.097261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.097261 (E_RNA) where: Base-Base interactions energy: -330.773 where: short stacking energy: -154.701 Base-Backbone interact. energy: 5.206 local terms energy: -200.529701 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -39.726 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: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -391.249222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.249222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.249222 (E_RNA) where: Base-Base interactions energy: -214.620 where: short stacking energy: -126.588 Base-Backbone interact. energy: -0.898 local terms energy: -175.731318 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -320.970344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.970344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.970344 (E_RNA) where: Base-Base interactions energy: -178.404 where: short stacking energy: -104.048 Base-Backbone interact. energy: -0.309 local terms energy: -142.257366 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -10.419 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: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -321.621740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.621740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.621740 (E_RNA) where: Base-Base interactions energy: -164.955 where: short stacking energy: -80.197 Base-Backbone interact. energy: 0.065 local terms energy: -156.731122 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -15.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -205.949134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.949134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.949134 (E_RNA) where: Base-Base interactions energy: -77.620 where: short stacking energy: -76.478 Base-Backbone interact. energy: -0.738 local terms energy: -127.590926 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: 4.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -749.351593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.351593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.351593 (E_RNA) where: Base-Base interactions energy: -504.676 where: short stacking energy: -217.480 Base-Backbone interact. energy: -3.681 local terms energy: -240.994548 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -66.588 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: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -700.153534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.153534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.153534 (E_RNA) where: Base-Base interactions energy: -464.287 where: short stacking energy: -233.740 Base-Backbone interact. energy: -3.168 local terms energy: -232.698772 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -55.147 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -61.985 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: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -679.471747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.471747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.471747 (E_RNA) where: Base-Base interactions energy: -445.963 where: short stacking energy: -211.612 Base-Backbone interact. energy: -1.444 local terms energy: -232.064444 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -64.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -552.983594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.983594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.983594 (E_RNA) where: Base-Base interactions energy: -361.878 where: short stacking energy: -167.160 Base-Backbone interact. energy: 0.442 local terms energy: -191.547768 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -36.754 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: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -523.012551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.012551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.012551 (E_RNA) where: Base-Base interactions energy: -336.825 where: short stacking energy: -174.547 Base-Backbone interact. energy: -0.956 local terms energy: -185.231537 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -510.190462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.190462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.190462 (E_RNA) where: Base-Base interactions energy: -325.973 where: short stacking energy: -163.195 Base-Backbone interact. energy: 1.042 local terms energy: -185.259686 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -382.333343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.333343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.333343 (E_RNA) where: Base-Base interactions energy: -232.808 where: short stacking energy: -106.839 Base-Backbone interact. energy: -2.572 local terms energy: -146.953749 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -24.043 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: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -262.754849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.754849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.754849 (E_RNA) where: Base-Base interactions energy: -118.493 where: short stacking energy: -89.561 Base-Backbone interact. energy: 3.924 local terms energy: -148.185758 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -12.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -387.431784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.431784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.431784 (E_RNA) where: Base-Base interactions energy: -214.689 where: short stacking energy: -112.204 Base-Backbone interact. energy: 1.725 local terms energy: -174.467849 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -208.920838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.920838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.920838 (E_RNA) where: Base-Base interactions energy: -82.351 where: short stacking energy: -54.192 Base-Backbone interact. energy: 2.223 local terms energy: -128.792465 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: 8.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -738.749204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.749204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.749204 (E_RNA) where: Base-Base interactions energy: -499.852 where: short stacking energy: -221.668 Base-Backbone interact. energy: -1.776 local terms energy: -237.120610 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -64.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -701.071826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.071826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.071826 (E_RNA) where: Base-Base interactions energy: -461.204 where: short stacking energy: -212.304 Base-Backbone interact. energy: -2.285 local terms energy: -237.583326 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -62.122 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: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -682.247655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.247655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.247655 (E_RNA) where: Base-Base interactions energy: -453.866 where: short stacking energy: -203.158 Base-Backbone interact. energy: 1.157 local terms energy: -229.538361 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -60.459 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: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -571.393494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.393494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.393494 (E_RNA) where: Base-Base interactions energy: -360.632 where: short stacking energy: -189.951 Base-Backbone interact. energy: 0.332 local terms energy: -211.094123 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -53.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -539.236370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.236370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.236370 (E_RNA) where: Base-Base interactions energy: -329.809 where: short stacking energy: -154.384 Base-Backbone interact. energy: -1.225 local terms energy: -208.201841 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -497.096811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.096811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.096811 (E_RNA) where: Base-Base interactions energy: -328.520 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.681 local terms energy: -167.895693 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -31.169 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: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -407.300600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.300600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.300600 (E_RNA) where: Base-Base interactions energy: -235.666 where: short stacking energy: -118.022 Base-Backbone interact. energy: -1.266 local terms energy: -170.368464 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -24.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -383.185755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.185755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.185755 (E_RNA) where: Base-Base interactions energy: -217.996 where: short stacking energy: -118.051 Base-Backbone interact. energy: -0.810 local terms energy: -164.379764 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -274.193998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.193998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.193998 (E_RNA) where: Base-Base interactions energy: -132.710 where: short stacking energy: -80.240 Base-Backbone interact. energy: -0.943 local terms energy: -140.540524 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -192.744150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.744150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.744150 (E_RNA) where: Base-Base interactions energy: -65.405 where: short stacking energy: -51.003 Base-Backbone interact. energy: -0.516 local terms energy: -126.823181 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: 3.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -732.701638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.701638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.701638 (E_RNA) where: Base-Base interactions energy: -491.699 where: short stacking energy: -224.698 Base-Backbone interact. energy: -4.599 local terms energy: -236.403221 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -31.724 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: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -695.297710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.297710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.297710 (E_RNA) where: Base-Base interactions energy: -462.227 where: short stacking energy: -213.974 Base-Backbone interact. energy: 0.113 local terms energy: -233.183860 where: bonds (distance) C4'-P energy: -49.303 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -57.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -657.983141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.983141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.983141 (E_RNA) where: Base-Base interactions energy: -421.503 where: short stacking energy: -193.533 Base-Backbone interact. energy: 0.124 local terms energy: -236.604536 where: bonds (distance) C4'-P energy: -49.957 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -61.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -570.855407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.855407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.855407 (E_RNA) where: Base-Base interactions energy: -335.296 where: short stacking energy: -162.112 Base-Backbone interact. energy: 1.445 local terms energy: -237.004066 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -51.403 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -522.733929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.733929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.733929 (E_RNA) where: Base-Base interactions energy: -328.231 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.327 local terms energy: -194.175983 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -35.993 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: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -522.059462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.059462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.059462 (E_RNA) where: Base-Base interactions energy: -321.207 where: short stacking energy: -139.841 Base-Backbone interact. energy: -0.275 local terms energy: -200.577912 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -408.470570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.470570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.470570 (E_RNA) where: Base-Base interactions energy: -244.377 where: short stacking energy: -117.091 Base-Backbone interact. energy: -0.696 local terms energy: -163.398309 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -18.310 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: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -361.396354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.396354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.396354 (E_RNA) where: Base-Base interactions energy: -207.615 where: short stacking energy: -106.002 Base-Backbone interact. energy: -1.129 local terms energy: -152.652137 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -16.904 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: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -300.516014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.516014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.516014 (E_RNA) where: Base-Base interactions energy: -151.551 where: short stacking energy: -79.725 Base-Backbone interact. energy: 0.961 local terms energy: -149.925141 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -4.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -204.149897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.149897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.149897 (E_RNA) where: Base-Base interactions energy: -69.802 where: short stacking energy: -53.627 Base-Backbone interact. energy: -0.394 local terms energy: -133.953882 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: 0.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -716.535777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.535777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.535777 (E_RNA) where: Base-Base interactions energy: -472.888 where: short stacking energy: -240.171 Base-Backbone interact. energy: -1.420 local terms energy: -242.227716 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -70.192 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: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -690.645697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.645697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.645697 (E_RNA) where: Base-Base interactions energy: -455.686 where: short stacking energy: -212.430 Base-Backbone interact. energy: -1.555 local terms energy: -233.404294 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -65.380 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: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -663.799511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.799511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.799511 (E_RNA) where: Base-Base interactions energy: -443.717 where: short stacking energy: -192.849 Base-Backbone interact. energy: -1.378 local terms energy: -218.704857 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -581.954125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.954125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.954125 (E_RNA) where: Base-Base interactions energy: -378.067 where: short stacking energy: -201.066 Base-Backbone interact. energy: -0.529 local terms energy: -203.358237 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -53.209 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: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -516.219195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.219195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.219195 (E_RNA) where: Base-Base interactions energy: -322.090 where: short stacking energy: -152.789 Base-Backbone interact. energy: -0.398 local terms energy: -193.730850 where: bonds (distance) C4'-P energy: -50.484 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -551.024314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.024314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.024314 (E_RNA) where: Base-Base interactions energy: -363.648 where: short stacking energy: -175.401 Base-Backbone interact. energy: 1.002 local terms energy: -188.378621 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -411.193588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.193588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.193588 (E_RNA) where: Base-Base interactions energy: -234.298 where: short stacking energy: -139.078 Base-Backbone interact. energy: -1.001 local terms energy: -175.894379 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -330.540572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.540572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.540572 (E_RNA) where: Base-Base interactions energy: -175.485 where: short stacking energy: -108.286 Base-Backbone interact. energy: 0.568 local terms energy: -155.623418 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -16.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -305.445594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.445594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.445594 (E_RNA) where: Base-Base interactions energy: -165.483 where: short stacking energy: -78.611 Base-Backbone interact. energy: 0.596 local terms energy: -140.559413 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -2.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -215.835250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.835250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.835250 (E_RNA) where: Base-Base interactions energy: -79.510 where: short stacking energy: -72.399 Base-Backbone interact. energy: 0.397 local terms energy: -136.721481 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -722.638569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.638569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.638569 (E_RNA) where: Base-Base interactions energy: -472.288 where: short stacking energy: -228.149 Base-Backbone interact. energy: -2.064 local terms energy: -248.287229 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -68.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -687.547230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.547230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.547230 (E_RNA) where: Base-Base interactions energy: -463.615 where: short stacking energy: -221.045 Base-Backbone interact. energy: 0.612 local terms energy: -224.543555 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -62.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -689.331045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.331045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.331045 (E_RNA) where: Base-Base interactions energy: -469.100 where: short stacking energy: -223.101 Base-Backbone interact. energy: -1.228 local terms energy: -219.002986 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -55.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -563.354662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.354662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.354662 (E_RNA) where: Base-Base interactions energy: -357.823 where: short stacking energy: -196.163 Base-Backbone interact. energy: -1.886 local terms energy: -203.645381 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -624.011710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.011710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.011710 (E_RNA) where: Base-Base interactions energy: -415.827 where: short stacking energy: -190.859 Base-Backbone interact. energy: 0.333 local terms energy: -208.518098 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -52.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -509.302816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.302816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.302816 (E_RNA) where: Base-Base interactions energy: -313.619 where: short stacking energy: -153.726 Base-Backbone interact. energy: -0.662 local terms energy: -195.022406 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -434.109710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.109710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.109710 (E_RNA) where: Base-Base interactions energy: -267.068 where: short stacking energy: -117.798 Base-Backbone interact. energy: 2.138 local terms energy: -169.179460 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -347.188001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.188001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.188001 (E_RNA) where: Base-Base interactions energy: -192.570 where: short stacking energy: -102.876 Base-Backbone interact. energy: -0.777 local terms energy: -153.840340 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -17.818 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: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -329.939975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.939975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.939975 (E_RNA) where: Base-Base interactions energy: -185.854 where: short stacking energy: -80.889 Base-Backbone interact. energy: -2.270 local terms energy: -141.815387 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -4.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -202.370382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.370382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.370382 (E_RNA) where: Base-Base interactions energy: -70.806 where: short stacking energy: -55.326 Base-Backbone interact. energy: -0.723 local terms energy: -130.841105 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: 6.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -713.572937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.572937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.572937 (E_RNA) where: Base-Base interactions energy: -475.725 where: short stacking energy: -213.879 Base-Backbone interact. energy: -1.466 local terms energy: -236.382438 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -61.424 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: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -687.780667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.780667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.780667 (E_RNA) where: Base-Base interactions energy: -450.225 where: short stacking energy: -205.815 Base-Backbone interact. energy: 4.833 local terms energy: -242.389385 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -52.150 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -55.844 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: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -687.550709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.550709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.550709 (E_RNA) where: Base-Base interactions energy: -475.531 where: short stacking energy: -210.456 Base-Backbone interact. energy: -1.772 local terms energy: -210.247883 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -59.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -608.689835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.689835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.689835 (E_RNA) where: Base-Base interactions energy: -401.944 where: short stacking energy: -191.260 Base-Backbone interact. energy: -2.040 local terms energy: -204.705864 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -42.977 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: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -553.994434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.994434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.994434 (E_RNA) where: Base-Base interactions energy: -341.892 where: short stacking energy: -156.343 Base-Backbone interact. energy: -0.612 local terms energy: -211.490613 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -444.396739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.396739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.396739 (E_RNA) where: Base-Base interactions energy: -284.348 where: short stacking energy: -128.287 Base-Backbone interact. energy: -1.521 local terms energy: -158.528367 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -20.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -463.117737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.117737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.117737 (E_RNA) where: Base-Base interactions energy: -287.662 where: short stacking energy: -143.550 Base-Backbone interact. energy: 1.065 local terms energy: -176.521117 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -23.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -352.525735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.525735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.525735 (E_RNA) where: Base-Base interactions energy: -207.474 where: short stacking energy: -107.940 Base-Backbone interact. energy: -2.051 local terms energy: -143.000913 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -10.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -297.188065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.188065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.188065 (E_RNA) where: Base-Base interactions energy: -157.159 where: short stacking energy: -91.633 Base-Backbone interact. energy: 1.620 local terms energy: -141.649400 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -3.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -191.552210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.552210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.552210 (E_RNA) where: Base-Base interactions energy: -73.067 where: short stacking energy: -59.514 Base-Backbone interact. energy: -0.800 local terms energy: -117.684966 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: 6.556 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: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -711.014362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.014362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.014362 (E_RNA) where: Base-Base interactions energy: -459.943 where: short stacking energy: -231.500 Base-Backbone interact. energy: 1.393 local terms energy: -252.463867 where: bonds (distance) C4'-P energy: -49.548 bonds (distance) P-C4' energy: -50.788 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -65.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -672.919697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.919697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.919697 (E_RNA) where: Base-Base interactions energy: -447.853 where: short stacking energy: -205.937 Base-Backbone interact. energy: -1.185 local terms energy: -223.882118 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -51.228 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -683.890236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.890236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.890236 (E_RNA) where: Base-Base interactions energy: -456.885 where: short stacking energy: -216.610 Base-Backbone interact. energy: 0.226 local terms energy: -227.231769 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -59.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -642.689684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.689684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.689684 (E_RNA) where: Base-Base interactions energy: -408.840 where: short stacking energy: -188.788 Base-Backbone interact. energy: -0.924 local terms energy: -232.925222 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -55.381 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: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -557.093697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.093697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.093697 (E_RNA) where: Base-Base interactions energy: -356.149 where: short stacking energy: -177.386 Base-Backbone interact. energy: -2.341 local terms energy: -198.603815 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -519.482878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.482878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.482878 (E_RNA) where: Base-Base interactions energy: -331.664 where: short stacking energy: -163.200 Base-Backbone interact. energy: -3.103 local terms energy: -184.716129 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -481.146917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.146917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.146917 (E_RNA) where: Base-Base interactions energy: -295.821 where: short stacking energy: -146.060 Base-Backbone interact. energy: 0.089 local terms energy: -185.415058 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -40.461 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -325.358637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.358637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.358637 (E_RNA) where: Base-Base interactions energy: -180.678 where: short stacking energy: -95.419 Base-Backbone interact. energy: 0.081 local terms energy: -144.761577 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -14.753 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: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -287.468140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.468140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.468140 (E_RNA) where: Base-Base interactions energy: -146.295 where: short stacking energy: -85.736 Base-Backbone interact. energy: -0.135 local terms energy: -141.038808 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -233.135874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.135874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.135874 (E_RNA) where: Base-Base interactions energy: -112.108 where: short stacking energy: -64.270 Base-Backbone interact. energy: 0.123 local terms energy: -121.150930 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -2.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -722.790192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.790192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.790192 (E_RNA) where: Base-Base interactions energy: -482.882 where: short stacking energy: -239.181 Base-Backbone interact. energy: -1.232 local terms energy: -238.675881 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -69.144 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: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -667.006118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.006118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.006118 (E_RNA) where: Base-Base interactions energy: -449.325 where: short stacking energy: -213.233 Base-Backbone interact. energy: -0.663 local terms energy: -217.018196 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -51.052 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: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -668.963199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.963199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.963199 (E_RNA) where: Base-Base interactions energy: -428.415 where: short stacking energy: -203.290 Base-Backbone interact. energy: 1.400 local terms energy: -241.947774 where: bonds (distance) C4'-P energy: -49.851 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -58.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -667.719946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.719946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.719946 (E_RNA) where: Base-Base interactions energy: -437.929 where: short stacking energy: -194.246 Base-Backbone interact. energy: -0.029 local terms energy: -229.762342 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -56.753 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: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -556.092830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.092830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.092830 (E_RNA) where: Base-Base interactions energy: -352.549 where: short stacking energy: -177.025 Base-Backbone interact. energy: 1.718 local terms energy: -205.261795 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -43.375 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: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -504.523603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.523603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.523603 (E_RNA) where: Base-Base interactions energy: -316.942 where: short stacking energy: -156.375 Base-Backbone interact. energy: 0.057 local terms energy: -187.638571 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -35.372 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: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -463.303940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.303940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.303940 (E_RNA) where: Base-Base interactions energy: -287.973 where: short stacking energy: -130.730 Base-Backbone interact. energy: -1.643 local terms energy: -173.687523 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -26.817 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: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -320.130002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.130002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.130002 (E_RNA) where: Base-Base interactions energy: -171.810 where: short stacking energy: -104.804 Base-Backbone interact. energy: 1.564 local terms energy: -149.883683 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -12.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -289.258505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.258505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.258505 (E_RNA) where: Base-Base interactions energy: -157.521 where: short stacking energy: -84.813 Base-Backbone interact. energy: 0.693 local terms energy: -132.430707 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -0.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -208.420280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.420280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.420280 (E_RNA) where: Base-Base interactions energy: -77.865 where: short stacking energy: -57.245 Base-Backbone interact. energy: -1.072 local terms energy: -129.482576 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: 2.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -703.897035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.897035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.897035 (E_RNA) where: Base-Base interactions energy: -463.275 where: short stacking energy: -217.212 Base-Backbone interact. energy: -1.417 local terms energy: -239.205181 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -59.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -710.053898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.053898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.053898 (E_RNA) where: Base-Base interactions energy: -464.330 where: short stacking energy: -232.952 Base-Backbone interact. energy: -0.570 local terms energy: -245.153910 where: bonds (distance) C4'-P energy: -50.618 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -64.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -677.151557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.151557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.151557 (E_RNA) where: Base-Base interactions energy: -452.746 where: short stacking energy: -201.334 Base-Backbone interact. energy: -1.128 local terms energy: -223.276873 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -648.063457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.063457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.063457 (E_RNA) where: Base-Base interactions energy: -416.946 where: short stacking energy: -203.520 Base-Backbone interact. energy: -0.961 local terms energy: -230.156651 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -62.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -557.258988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.258988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.258988 (E_RNA) where: Base-Base interactions energy: -355.429 where: short stacking energy: -191.411 Base-Backbone interact. energy: -0.158 local terms energy: -201.672063 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -53.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -482.227254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.227254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.227254 (E_RNA) where: Base-Base interactions energy: -317.333 where: short stacking energy: -146.240 Base-Backbone interact. energy: -0.577 local terms energy: -164.317520 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -424.501428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.501428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.501428 (E_RNA) where: Base-Base interactions energy: -256.331 where: short stacking energy: -136.134 Base-Backbone interact. energy: -0.516 local terms energy: -167.654768 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -289.646222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.646222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.646222 (E_RNA) where: Base-Base interactions energy: -148.318 where: short stacking energy: -89.662 Base-Backbone interact. energy: -2.077 local terms energy: -139.251411 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -20.555 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: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -333.408475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.408475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.408475 (E_RNA) where: Base-Base interactions energy: -197.913 where: short stacking energy: -103.313 Base-Backbone interact. energy: 2.146 local terms energy: -137.641026 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -188.245457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.245457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.245457 (E_RNA) where: Base-Base interactions energy: -69.376 where: short stacking energy: -49.741 Base-Backbone interact. energy: 0.697 local terms energy: -119.566548 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: 1.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -723.460732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.460732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.460732 (E_RNA) where: Base-Base interactions energy: -480.830 where: short stacking energy: -211.598 Base-Backbone interact. energy: -0.968 local terms energy: -241.662776 where: bonds (distance) C4'-P energy: -49.879 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -51.255 flat angles P-C4'-P energy: -39.901 tors. eta vs tors. theta energy: -57.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -715.576189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.576189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.576189 (E_RNA) where: Base-Base interactions energy: -472.848 where: short stacking energy: -232.352 Base-Backbone interact. energy: 5.025 local terms energy: -247.753950 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -39.501 tors. eta vs tors. theta energy: -69.852 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: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -672.226047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.226047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.226047 (E_RNA) where: Base-Base interactions energy: -440.992 where: short stacking energy: -188.655 Base-Backbone interact. energy: -1.531 local terms energy: -229.702657 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -54.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -594.005185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.005185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.005185 (E_RNA) where: Base-Base interactions energy: -378.712 where: short stacking energy: -197.495 Base-Backbone interact. energy: -1.000 local terms energy: -214.293838 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -609.098649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.098649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.098649 (E_RNA) where: Base-Base interactions energy: -385.166 where: short stacking energy: -187.503 Base-Backbone interact. energy: 2.093 local terms energy: -226.024763 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -61.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -531.025841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.025841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.025841 (E_RNA) where: Base-Base interactions energy: -324.106 where: short stacking energy: -185.460 Base-Backbone interact. energy: -0.512 local terms energy: -206.407617 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -54.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -433.344371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.344371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.344371 (E_RNA) where: Base-Base interactions energy: -280.246 where: short stacking energy: -135.583 Base-Backbone interact. energy: 3.447 local terms energy: -156.544468 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -18.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -338.945230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.945230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.945230 (E_RNA) where: Base-Base interactions energy: -187.468 where: short stacking energy: -116.020 Base-Backbone interact. energy: -0.790 local terms energy: -150.686632 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -7.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -272.475705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.475705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.475705 (E_RNA) where: Base-Base interactions energy: -137.787 where: short stacking energy: -93.261 Base-Backbone interact. energy: -1.355 local terms energy: -133.334158 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -12.991 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: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -215.699958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.699958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.699958 (E_RNA) where: Base-Base interactions energy: -86.029 where: short stacking energy: -66.779 Base-Backbone interact. energy: 0.500 local terms energy: -130.171157 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: 4.409 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: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -733.434738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.434738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.434738 (E_RNA) where: Base-Base interactions energy: -485.487 where: short stacking energy: -227.774 Base-Backbone interact. energy: -1.505 local terms energy: -246.442426 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -51.809 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -62.365 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: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -684.066774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.066774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.066774 (E_RNA) where: Base-Base interactions energy: -439.005 where: short stacking energy: -199.201 Base-Backbone interact. energy: -1.120 local terms energy: -243.942080 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -61.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -661.602746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.602746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.602746 (E_RNA) where: Base-Base interactions energy: -429.978 where: short stacking energy: -199.999 Base-Backbone interact. energy: -0.965 local terms energy: -230.659831 where: bonds (distance) C4'-P energy: -49.963 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -54.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -575.464162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.464162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.464162 (E_RNA) where: Base-Base interactions energy: -365.425 where: short stacking energy: -207.399 Base-Backbone interact. energy: 0.548 local terms energy: -210.586597 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -53.944 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: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -610.566716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.566716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.566716 (E_RNA) where: Base-Base interactions energy: -383.640 where: short stacking energy: -199.364 Base-Backbone interact. energy: -2.057 local terms energy: -224.869774 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -513.666317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.666317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.666317 (E_RNA) where: Base-Base interactions energy: -326.443 where: short stacking energy: -146.998 Base-Backbone interact. energy: -1.207 local terms energy: -186.016192 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -433.671436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.671436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.671436 (E_RNA) where: Base-Base interactions energy: -257.967 where: short stacking energy: -127.645 Base-Backbone interact. energy: 0.044 local terms energy: -175.748831 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -45.831 flat angles P-C4'-P energy: -30.830 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: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -336.259609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.259609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.259609 (E_RNA) where: Base-Base interactions energy: -179.123 where: short stacking energy: -105.406 Base-Backbone interact. energy: 0.685 local terms energy: -157.821612 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -11.230 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: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -244.925366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.925366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.925366 (E_RNA) where: Base-Base interactions energy: -108.821 where: short stacking energy: -72.138 Base-Backbone interact. energy: -1.470 local terms energy: -134.634370 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: 0.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -266.921524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.921524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.921524 (E_RNA) where: Base-Base interactions energy: -133.752 where: short stacking energy: -82.202 Base-Backbone interact. energy: -0.748 local terms energy: -132.421747 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -730.890351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.890351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.890351 (E_RNA) where: Base-Base interactions energy: -482.511 where: short stacking energy: -230.482 Base-Backbone interact. energy: -1.251 local terms energy: -247.128795 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -66.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -706.138625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.138625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.138625 (E_RNA) where: Base-Base interactions energy: -471.348 where: short stacking energy: -198.366 Base-Backbone interact. energy: 0.788 local terms energy: -235.578353 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -60.529 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: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -663.045533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.045533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.045533 (E_RNA) where: Base-Base interactions energy: -427.923 where: short stacking energy: -211.574 Base-Backbone interact. energy: -0.607 local terms energy: -234.515258 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -63.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -623.124579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.124579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.124579 (E_RNA) where: Base-Base interactions energy: -402.145 where: short stacking energy: -210.318 Base-Backbone interact. energy: 1.678 local terms energy: -222.657231 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -54.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -550.251892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.251892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.251892 (E_RNA) where: Base-Base interactions energy: -350.609 where: short stacking energy: -192.732 Base-Backbone interact. energy: 2.105 local terms energy: -201.747679 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -475.923956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.923956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.923956 (E_RNA) where: Base-Base interactions energy: -298.857 where: short stacking energy: -131.746 Base-Backbone interact. energy: -0.490 local terms energy: -176.576886 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -23.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -406.559553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.559553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.559553 (E_RNA) where: Base-Base interactions energy: -240.188 where: short stacking energy: -107.340 Base-Backbone interact. energy: -0.764 local terms energy: -165.607821 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -19.131 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: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -343.598430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.598430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.598430 (E_RNA) where: Base-Base interactions energy: -198.476 where: short stacking energy: -98.153 Base-Backbone interact. energy: -2.113 local terms energy: -143.009643 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -6.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -267.427909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.427909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.427909 (E_RNA) where: Base-Base interactions energy: -138.868 where: short stacking energy: -91.808 Base-Backbone interact. energy: 0.850 local terms energy: -129.410120 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -18.166 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: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -189.054337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.054337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.054337 (E_RNA) where: Base-Base interactions energy: -79.276 where: short stacking energy: -63.946 Base-Backbone interact. energy: 4.923 local terms energy: -114.701183 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: 14.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -715.212377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.212377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.212377 (E_RNA) where: Base-Base interactions energy: -481.264 where: short stacking energy: -224.490 Base-Backbone interact. energy: -1.131 local terms energy: -232.816898 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -58.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -697.493053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.493053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.493053 (E_RNA) where: Base-Base interactions energy: -472.537 where: short stacking energy: -206.874 Base-Backbone interact. energy: -1.005 local terms energy: -223.950999 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -62.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -663.312951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.312951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.312951 (E_RNA) where: Base-Base interactions energy: -449.311 where: short stacking energy: -201.585 Base-Backbone interact. energy: 0.817 local terms energy: -214.818900 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -59.866 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: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -620.620966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.620966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.620966 (E_RNA) where: Base-Base interactions energy: -411.552 where: short stacking energy: -202.166 Base-Backbone interact. energy: -1.148 local terms energy: -207.920989 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -52.638 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -59.906 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: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -532.424512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.424512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.424512 (E_RNA) where: Base-Base interactions energy: -322.024 where: short stacking energy: -167.920 Base-Backbone interact. energy: -1.219 local terms energy: -209.180965 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -539.936919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.936919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.936919 (E_RNA) where: Base-Base interactions energy: -347.074 where: short stacking energy: -171.994 Base-Backbone interact. energy: -1.494 local terms energy: -191.369154 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -408.298435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.298435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.298435 (E_RNA) where: Base-Base interactions energy: -243.694 where: short stacking energy: -118.623 Base-Backbone interact. energy: -2.117 local terms energy: -162.487247 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -322.124597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.124597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.124597 (E_RNA) where: Base-Base interactions energy: -163.005 where: short stacking energy: -101.071 Base-Backbone interact. energy: -1.511 local terms energy: -157.608638 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -9.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -304.238844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.238844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.238844 (E_RNA) where: Base-Base interactions energy: -157.430 where: short stacking energy: -109.484 Base-Backbone interact. energy: -0.914 local terms energy: -145.894798 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -11.987 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: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -248.418464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.418464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.418464 (E_RNA) where: Base-Base interactions energy: -105.817 where: short stacking energy: -81.233 Base-Backbone interact. energy: -1.148 local terms energy: -141.453497 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -4.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -710.899665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.899665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.899665 (E_RNA) where: Base-Base interactions energy: -477.558 where: short stacking energy: -231.800 Base-Backbone interact. energy: 0.362 local terms energy: -233.704269 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -62.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -699.133374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.133374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.133374 (E_RNA) where: Base-Base interactions energy: -468.674 where: short stacking energy: -202.282 Base-Backbone interact. energy: -3.143 local terms energy: -227.316190 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -61.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -660.308993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.308993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.308993 (E_RNA) where: Base-Base interactions energy: -449.118 where: short stacking energy: -213.215 Base-Backbone interact. energy: -1.375 local terms energy: -209.816241 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -58.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -632.538433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.538433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.538433 (E_RNA) where: Base-Base interactions energy: -408.902 where: short stacking energy: -190.604 Base-Backbone interact. energy: -0.106 local terms energy: -223.530927 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -547.948817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.948817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.948817 (E_RNA) where: Base-Base interactions energy: -347.023 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.477 local terms energy: -200.448354 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -555.005980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.005980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.005980 (E_RNA) where: Base-Base interactions energy: -351.784 where: short stacking energy: -178.516 Base-Backbone interact. energy: -1.999 local terms energy: -201.222595 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -407.147759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.147759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.147759 (E_RNA) where: Base-Base interactions energy: -242.550 where: short stacking energy: -125.020 Base-Backbone interact. energy: 0.277 local terms energy: -164.874873 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -295.790705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.790705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.790705 (E_RNA) where: Base-Base interactions energy: -143.894 where: short stacking energy: -89.703 Base-Backbone interact. energy: -0.313 local terms energy: -151.583419 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -7.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -300.833439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.833439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.833439 (E_RNA) where: Base-Base interactions energy: -155.305 where: short stacking energy: -101.745 Base-Backbone interact. energy: -0.347 local terms energy: -145.181264 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -10.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -211.544228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.544228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.544228 (E_RNA) where: Base-Base interactions energy: -95.931 where: short stacking energy: -67.011 Base-Backbone interact. energy: 0.309 local terms energy: -115.922229 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -19.630 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: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -718.303246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.303246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.303246 (E_RNA) where: Base-Base interactions energy: -485.482 where: short stacking energy: -228.009 Base-Backbone interact. energy: 1.471 local terms energy: -234.292093 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -64.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -712.115124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.115124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.115124 (E_RNA) where: Base-Base interactions energy: -473.977 where: short stacking energy: -220.267 Base-Backbone interact. energy: -0.571 local terms energy: -237.567066 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -64.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -657.934970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.934970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.934970 (E_RNA) where: Base-Base interactions energy: -443.763 where: short stacking energy: -214.368 Base-Backbone interact. energy: -1.401 local terms energy: -212.770380 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -56.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -646.065182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.065182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.065182 (E_RNA) where: Base-Base interactions energy: -425.290 where: short stacking energy: -203.568 Base-Backbone interact. energy: -0.498 local terms energy: -220.276942 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -56.538 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: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -538.805842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.805842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.805842 (E_RNA) where: Base-Base interactions energy: -349.753 where: short stacking energy: -158.278 Base-Backbone interact. energy: -3.097 local terms energy: -185.955633 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -31.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -535.558295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.558295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.558295 (E_RNA) where: Base-Base interactions energy: -334.674 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.961 local terms energy: -199.923903 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -390.804192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.804192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.804192 (E_RNA) where: Base-Base interactions energy: -232.800 where: short stacking energy: -110.657 Base-Backbone interact. energy: -0.728 local terms energy: -157.276269 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -21.895 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: 80 Temperature: 1.250000 Total energy: -303.415578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.415578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.415578 (E_RNA) where: Base-Base interactions energy: -152.887 where: short stacking energy: -104.349 Base-Backbone interact. energy: 4.779 local terms energy: -155.307383 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -23.911 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: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -328.324406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.324406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.324406 (E_RNA) where: Base-Base interactions energy: -151.964 where: short stacking energy: -92.100 Base-Backbone interact. energy: -1.524 local terms energy: -174.836159 where: bonds (distance) C4'-P energy: -50.393 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -17.266 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: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -283.594123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.594123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.594123 (E_RNA) where: Base-Base interactions energy: -146.693 where: short stacking energy: -76.389 Base-Backbone interact. energy: -1.335 local terms energy: -135.566477 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -4.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -720.056223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.056223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.056223 (E_RNA) where: Base-Base interactions energy: -474.804 where: short stacking energy: -223.384 Base-Backbone interact. energy: 1.533 local terms energy: -246.785854 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -48.601 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -61.818 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: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -698.006864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.006864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.006864 (E_RNA) where: Base-Base interactions energy: -469.802 where: short stacking energy: -205.438 Base-Backbone interact. energy: -0.957 local terms energy: -227.248408 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -62.289 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: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -660.262280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.262280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.262280 (E_RNA) where: Base-Base interactions energy: -435.114 where: short stacking energy: -207.465 Base-Backbone interact. energy: -0.466 local terms energy: -224.682052 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -51.550 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -661.512686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.512686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.512686 (E_RNA) where: Base-Base interactions energy: -424.107 where: short stacking energy: -193.778 Base-Backbone interact. energy: -2.482 local terms energy: -234.923312 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -53.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -558.380157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.380157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.380157 (E_RNA) where: Base-Base interactions energy: -372.130 where: short stacking energy: -169.203 Base-Backbone interact. energy: -0.439 local terms energy: -185.811517 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -561.093864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.093864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.093864 (E_RNA) where: Base-Base interactions energy: -356.090 where: short stacking energy: -187.446 Base-Backbone interact. energy: 0.922 local terms energy: -205.925866 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -420.961674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.961674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.961674 (E_RNA) where: Base-Base interactions energy: -257.872 where: short stacking energy: -117.857 Base-Backbone interact. energy: 2.469 local terms energy: -165.559203 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -16.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -310.859132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.859132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.859132 (E_RNA) where: Base-Base interactions energy: -152.658 where: short stacking energy: -77.695 Base-Backbone interact. energy: -0.477 local terms energy: -157.724170 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -5.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -301.632669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.632669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.632669 (E_RNA) where: Base-Base interactions energy: -146.104 where: short stacking energy: -88.895 Base-Backbone interact. energy: -0.764 local terms energy: -154.765235 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -10.764 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: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -298.207794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.207794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.207794 (E_RNA) where: Base-Base interactions energy: -158.086 where: short stacking energy: -100.105 Base-Backbone interact. energy: -1.240 local terms energy: -138.881248 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -5.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -714.802768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.802768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.802768 (E_RNA) where: Base-Base interactions energy: -482.230 where: short stacking energy: -208.205 Base-Backbone interact. energy: 1.157 local terms energy: -233.729065 where: bonds (distance) C4'-P energy: -53.145 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -57.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -677.490147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.490147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.490147 (E_RNA) where: Base-Base interactions energy: -450.091 where: short stacking energy: -221.022 Base-Backbone interact. energy: 1.468 local terms energy: -228.866592 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -58.749 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: 82 Temperature: 1.000000 Total energy: -666.741313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.741313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.741313 (E_RNA) where: Base-Base interactions energy: -443.489 where: short stacking energy: -195.223 Base-Backbone interact. energy: -1.067 local terms energy: -222.184998 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -60.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -637.790649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.790649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.790649 (E_RNA) where: Base-Base interactions energy: -429.680 where: short stacking energy: -195.576 Base-Backbone interact. energy: -1.769 local terms energy: -206.341623 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -58.568 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: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -542.204771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.204771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.204771 (E_RNA) where: Base-Base interactions energy: -336.993 where: short stacking energy: -174.557 Base-Backbone interact. energy: -0.916 local terms energy: -204.295614 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -496.600942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.600942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.600942 (E_RNA) where: Base-Base interactions energy: -322.753 where: short stacking energy: -154.432 Base-Backbone interact. energy: -1.189 local terms energy: -172.658418 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -466.579034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.579034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.579034 (E_RNA) where: Base-Base interactions energy: -286.457 where: short stacking energy: -132.482 Base-Backbone interact. energy: -0.751 local terms energy: -179.371030 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -30.060 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: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -326.447210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.447210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.447210 (E_RNA) where: Base-Base interactions energy: -177.805 where: short stacking energy: -91.721 Base-Backbone interact. energy: 2.393 local terms energy: -151.034968 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -14.689 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: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -307.965619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.965619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.965619 (E_RNA) where: Base-Base interactions energy: -153.768 where: short stacking energy: -102.014 Base-Backbone interact. energy: 0.553 local terms energy: -154.750692 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -286.863154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.863154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.863154 (E_RNA) where: Base-Base interactions energy: -145.099 where: short stacking energy: -88.088 Base-Backbone interact. energy: 0.247 local terms energy: -142.011113 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -14.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -717.237824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.237824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.237824 (E_RNA) where: Base-Base interactions energy: -481.756 where: short stacking energy: -219.018 Base-Backbone interact. energy: -1.245 local terms energy: -234.236399 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -40.257 tors. eta vs tors. theta energy: -63.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -685.669994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.669994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.669994 (E_RNA) where: Base-Base interactions energy: -450.532 where: short stacking energy: -228.349 Base-Backbone interact. energy: -1.947 local terms energy: -233.190605 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -664.422411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.422411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.422411 (E_RNA) where: Base-Base interactions energy: -435.566 where: short stacking energy: -212.127 Base-Backbone interact. energy: -2.131 local terms energy: -226.725615 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -57.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -638.635751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.635751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.635751 (E_RNA) where: Base-Base interactions energy: -412.961 where: short stacking energy: -199.591 Base-Backbone interact. energy: -0.114 local terms energy: -225.560529 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -53.094 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -58.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -553.783707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.783707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.783707 (E_RNA) where: Base-Base interactions energy: -339.085 where: short stacking energy: -174.932 Base-Backbone interact. energy: -0.332 local terms energy: -214.366171 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -494.500254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.500254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.500254 (E_RNA) where: Base-Base interactions energy: -309.478 where: short stacking energy: -178.605 Base-Backbone interact. energy: -0.323 local terms energy: -184.699012 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -482.475643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.475643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.475643 (E_RNA) where: Base-Base interactions energy: -305.897 where: short stacking energy: -159.777 Base-Backbone interact. energy: 3.126 local terms energy: -179.704436 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -335.012379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.012379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.012379 (E_RNA) where: Base-Base interactions energy: -197.282 where: short stacking energy: -96.631 Base-Backbone interact. energy: 0.095 local terms energy: -137.825034 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -6.546 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: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -294.904470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.904470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.904470 (E_RNA) where: Base-Base interactions energy: -161.211 where: short stacking energy: -97.351 Base-Backbone interact. energy: -0.035 local terms energy: -133.658579 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -7.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -301.650904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.650904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.650904 (E_RNA) where: Base-Base interactions energy: -166.287 where: short stacking energy: -100.805 Base-Backbone interact. energy: -0.755 local terms energy: -134.608293 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -6.526 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: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -711.036394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.036394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.036394 (E_RNA) where: Base-Base interactions energy: -482.292 where: short stacking energy: -214.723 Base-Backbone interact. energy: 0.119 local terms energy: -228.863805 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -60.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -676.124745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.124745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.124745 (E_RNA) where: Base-Base interactions energy: -451.238 where: short stacking energy: -217.118 Base-Backbone interact. energy: -1.110 local terms energy: -223.776718 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -639.454217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.454217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.454217 (E_RNA) where: Base-Base interactions energy: -427.888 where: short stacking energy: -192.420 Base-Backbone interact. energy: -2.339 local terms energy: -209.227474 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -52.794 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: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -643.397804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.397804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.397804 (E_RNA) where: Base-Base interactions energy: -433.048 where: short stacking energy: -177.017 Base-Backbone interact. energy: 3.762 local terms energy: -214.111233 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -50.974 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -540.757727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.757727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.757727 (E_RNA) where: Base-Base interactions energy: -339.287 where: short stacking energy: -164.690 Base-Backbone interact. energy: -0.330 local terms energy: -201.140502 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -467.844621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.844621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.844621 (E_RNA) where: Base-Base interactions energy: -288.238 where: short stacking energy: -149.352 Base-Backbone interact. energy: -0.663 local terms energy: -178.943729 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -447.187929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.187929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.187929 (E_RNA) where: Base-Base interactions energy: -271.886 where: short stacking energy: -130.769 Base-Backbone interact. energy: 1.113 local terms energy: -176.415160 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -23.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -325.696167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.696167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.696167 (E_RNA) where: Base-Base interactions energy: -167.383 where: short stacking energy: -81.382 Base-Backbone interact. energy: -1.262 local terms energy: -157.051489 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -0.700 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: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -294.132811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.132811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.132811 (E_RNA) where: Base-Base interactions energy: -155.924 where: short stacking energy: -94.913 Base-Backbone interact. energy: 0.006 local terms energy: -138.214140 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -11.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -268.860423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.860423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.860423 (E_RNA) where: Base-Base interactions energy: -147.845 where: short stacking energy: -90.753 Base-Backbone interact. energy: -0.087 local terms energy: -120.928317 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: 3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -709.105377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.105377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.105377 (E_RNA) where: Base-Base interactions energy: -464.820 where: short stacking energy: -218.311 Base-Backbone interact. energy: -0.835 local terms energy: -243.450118 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -61.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -686.274413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.274413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.274413 (E_RNA) where: Base-Base interactions energy: -461.691 where: short stacking energy: -213.500 Base-Backbone interact. energy: 0.761 local terms energy: -225.344552 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -29.860 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: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -653.731773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.731773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.731773 (E_RNA) where: Base-Base interactions energy: -422.398 where: short stacking energy: -198.956 Base-Backbone interact. energy: -3.231 local terms energy: -228.102773 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -54.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -603.457876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.457876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.457876 (E_RNA) where: Base-Base interactions energy: -393.730 where: short stacking energy: -192.438 Base-Backbone interact. energy: -0.164 local terms energy: -209.564091 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -558.038356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.038356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.038356 (E_RNA) where: Base-Base interactions energy: -367.150 where: short stacking energy: -183.602 Base-Backbone interact. energy: 1.652 local terms energy: -192.540328 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -47.141 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: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -506.080274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.080274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.080274 (E_RNA) where: Base-Base interactions energy: -329.376 where: short stacking energy: -143.132 Base-Backbone interact. energy: 0.828 local terms energy: -177.532415 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -32.238 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: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -457.566365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.566365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.566365 (E_RNA) where: Base-Base interactions energy: -274.789 where: short stacking energy: -124.014 Base-Backbone interact. energy: 0.749 local terms energy: -183.525615 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -348.222692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.222692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.222692 (E_RNA) where: Base-Base interactions energy: -185.243 where: short stacking energy: -111.263 Base-Backbone interact. energy: 2.490 local terms energy: -165.470237 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -21.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -298.792674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.792674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.792674 (E_RNA) where: Base-Base interactions energy: -171.571 where: short stacking energy: -83.979 Base-Backbone interact. energy: -1.212 local terms energy: -126.009861 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: 1.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -282.306297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.306297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.306297 (E_RNA) where: Base-Base interactions energy: -157.123 where: short stacking energy: -102.238 Base-Backbone interact. energy: -2.604 local terms energy: -122.579405 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -12.474 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: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -692.293424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.293424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.293424 (E_RNA) where: Base-Base interactions energy: -451.967 where: short stacking energy: -198.801 Base-Backbone interact. energy: -1.698 local terms energy: -238.628120 where: bonds (distance) C4'-P energy: -51.290 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -53.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -703.230618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.230618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.230618 (E_RNA) where: Base-Base interactions energy: -480.675 where: short stacking energy: -207.102 Base-Backbone interact. energy: -2.004 local terms energy: -220.552195 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -57.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -644.056879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.056879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.056879 (E_RNA) where: Base-Base interactions energy: -421.224 where: short stacking energy: -192.638 Base-Backbone interact. energy: -1.743 local terms energy: -221.089618 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -49.422 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -58.411 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: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -618.958698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.958698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.958698 (E_RNA) where: Base-Base interactions energy: -404.138 where: short stacking energy: -183.848 Base-Backbone interact. energy: -0.216 local terms energy: -214.604896 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -46.673 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: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -551.743219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.743219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.743219 (E_RNA) where: Base-Base interactions energy: -352.695 where: short stacking energy: -171.934 Base-Backbone interact. energy: -0.962 local terms energy: -198.085863 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -537.318635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.318635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.318635 (E_RNA) where: Base-Base interactions energy: -353.064 where: short stacking energy: -152.407 Base-Backbone interact. energy: 0.218 local terms energy: -184.472480 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -38.816 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: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -472.131395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.131395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.131395 (E_RNA) where: Base-Base interactions energy: -302.597 where: short stacking energy: -123.962 Base-Backbone interact. energy: 1.172 local terms energy: -170.706384 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -342.292350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.292350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.292350 (E_RNA) where: Base-Base interactions energy: -184.000 where: short stacking energy: -99.094 Base-Backbone interact. energy: 3.707 local terms energy: -161.999401 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -7.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -284.136195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.136195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.136195 (E_RNA) where: Base-Base interactions energy: -143.973 where: short stacking energy: -83.976 Base-Backbone interact. energy: 2.187 local terms energy: -142.349634 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -1.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -279.980133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.980133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.980133 (E_RNA) where: Base-Base interactions energy: -163.839 where: short stacking energy: -82.195 Base-Backbone interact. energy: -0.455 local terms energy: -115.686196 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -19.261 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: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -717.972814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.972814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.972814 (E_RNA) where: Base-Base interactions energy: -473.731 where: short stacking energy: -241.837 Base-Backbone interact. energy: -1.087 local terms energy: -243.154669 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -41.508 tors. eta vs tors. theta energy: -62.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -700.960230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.960230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.960230 (E_RNA) where: Base-Base interactions energy: -465.118 where: short stacking energy: -203.334 Base-Backbone interact. energy: -3.449 local terms energy: -232.393241 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -60.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -660.083748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.083748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.083748 (E_RNA) where: Base-Base interactions energy: -440.919 where: short stacking energy: -199.352 Base-Backbone interact. energy: -0.722 local terms energy: -218.442939 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -56.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -607.934723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.934723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.934723 (E_RNA) where: Base-Base interactions energy: -392.411 where: short stacking energy: -189.221 Base-Backbone interact. energy: 0.658 local terms energy: -216.180961 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -537.729354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.729354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.729354 (E_RNA) where: Base-Base interactions energy: -341.009 where: short stacking energy: -167.937 Base-Backbone interact. energy: 1.324 local terms energy: -198.043948 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -50.042 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -28.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -515.014885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.014885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.014885 (E_RNA) where: Base-Base interactions energy: -335.728 where: short stacking energy: -159.812 Base-Backbone interact. energy: -1.853 local terms energy: -177.434006 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -484.190537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.190537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.190537 (E_RNA) where: Base-Base interactions energy: -298.896 where: short stacking energy: -129.351 Base-Backbone interact. energy: -1.331 local terms energy: -183.962603 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -378.540372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.540372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.540372 (E_RNA) where: Base-Base interactions energy: -228.174 where: short stacking energy: -104.460 Base-Backbone interact. energy: -0.956 local terms energy: -149.410503 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -28.954 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: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -295.210258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.210258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.210258 (E_RNA) where: Base-Base interactions energy: -150.070 where: short stacking energy: -87.669 Base-Backbone interact. energy: -0.871 local terms energy: -144.269502 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -9.066 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: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -247.057581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.057581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.057581 (E_RNA) where: Base-Base interactions energy: -106.317 where: short stacking energy: -82.512 Base-Backbone interact. energy: 0.226 local terms energy: -140.966154 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -19.890 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: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -706.156906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.156906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.156906 (E_RNA) where: Base-Base interactions energy: -470.187 where: short stacking energy: -201.210 Base-Backbone interact. energy: -0.726 local terms energy: -235.243092 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -57.167 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: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -683.834271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.834271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.834271 (E_RNA) where: Base-Base interactions energy: -453.482 where: short stacking energy: -208.809 Base-Backbone interact. energy: -1.053 local terms energy: -229.299365 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -58.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -669.299240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.299240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.299240 (E_RNA) where: Base-Base interactions energy: -458.018 where: short stacking energy: -187.832 Base-Backbone interact. energy: -0.902 local terms energy: -210.379335 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -55.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -651.143927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.143927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.143927 (E_RNA) where: Base-Base interactions energy: -432.327 where: short stacking energy: -195.964 Base-Backbone interact. energy: -2.176 local terms energy: -216.640658 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -51.179 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -58.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -548.441472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.441472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.441472 (E_RNA) where: Base-Base interactions energy: -354.626 where: short stacking energy: -183.827 Base-Backbone interact. energy: -0.884 local terms energy: -192.931641 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -52.107 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: 88 Temperature: 1.150000 Total energy: -509.236684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.236684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.236684 (E_RNA) where: Base-Base interactions energy: -324.800 where: short stacking energy: -153.502 Base-Backbone interact. energy: -0.349 local terms energy: -184.087975 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -38.160 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: 88 Temperature: 1.200000 Total energy: -449.407478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.407478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.407478 (E_RNA) where: Base-Base interactions energy: -280.490 where: short stacking energy: -124.538 Base-Backbone interact. energy: -2.087 local terms energy: -166.830719 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -27.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -407.240726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.240726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.240726 (E_RNA) where: Base-Base interactions energy: -252.657 where: short stacking energy: -135.503 Base-Backbone interact. energy: -0.498 local terms energy: -154.085413 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -20.589 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: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -328.048909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.048909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.048909 (E_RNA) where: Base-Base interactions energy: -186.091 where: short stacking energy: -107.930 Base-Backbone interact. energy: 1.001 local terms energy: -142.958416 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -4.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -265.494210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.494210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.494210 (E_RNA) where: Base-Base interactions energy: -134.251 where: short stacking energy: -74.525 Base-Backbone interact. energy: -0.425 local terms energy: -130.818523 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -14.934 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: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -719.640967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.640967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.640967 (E_RNA) where: Base-Base interactions energy: -473.562 where: short stacking energy: -219.776 Base-Backbone interact. energy: 1.182 local terms energy: -247.260328 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -54.387 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -63.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -682.578975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.578975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.578975 (E_RNA) where: Base-Base interactions energy: -458.631 where: short stacking energy: -206.829 Base-Backbone interact. energy: -0.824 local terms energy: -223.123301 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -670.403645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.403645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.403645 (E_RNA) where: Base-Base interactions energy: -454.577 where: short stacking energy: -208.073 Base-Backbone interact. energy: -0.988 local terms energy: -214.838878 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -634.748423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.748423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.748423 (E_RNA) where: Base-Base interactions energy: -423.945 where: short stacking energy: -181.956 Base-Backbone interact. energy: -0.775 local terms energy: -210.027965 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -569.372252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.372252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.372252 (E_RNA) where: Base-Base interactions energy: -391.491 where: short stacking energy: -174.353 Base-Backbone interact. energy: 0.149 local terms energy: -178.029942 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -37.073 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: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -486.815445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.815445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.815445 (E_RNA) where: Base-Base interactions energy: -292.238 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.965 local terms energy: -193.612525 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -415.727785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.727785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.727785 (E_RNA) where: Base-Base interactions energy: -249.420 where: short stacking energy: -136.222 Base-Backbone interact. energy: -0.257 local terms energy: -166.051302 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -24.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -408.414381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.414381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.414381 (E_RNA) where: Base-Base interactions energy: -247.646 where: short stacking energy: -131.742 Base-Backbone interact. energy: -0.890 local terms energy: -159.879165 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -321.428785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.428785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.428785 (E_RNA) where: Base-Base interactions energy: -179.785 where: short stacking energy: -108.693 Base-Backbone interact. energy: -0.518 local terms energy: -141.125472 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -8.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -211.266190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.266190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.266190 (E_RNA) where: Base-Base interactions energy: -93.465 where: short stacking energy: -63.936 Base-Backbone interact. energy: 0.793 local terms energy: -118.594226 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: 14.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -703.600740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.600740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.600740 (E_RNA) where: Base-Base interactions energy: -475.796 where: short stacking energy: -221.679 Base-Backbone interact. energy: -1.478 local terms energy: -226.326367 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -688.232486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.232486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.232486 (E_RNA) where: Base-Base interactions energy: -459.737 where: short stacking energy: -210.717 Base-Backbone interact. energy: -1.263 local terms energy: -227.232651 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -60.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -679.302140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.302140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.302140 (E_RNA) where: Base-Base interactions energy: -453.511 where: short stacking energy: -209.427 Base-Backbone interact. energy: -1.536 local terms energy: -224.254972 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -57.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -646.597125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.597125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.597125 (E_RNA) where: Base-Base interactions energy: -437.789 where: short stacking energy: -191.059 Base-Backbone interact. energy: 1.472 local terms energy: -210.280266 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -53.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -536.016477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.016477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.016477 (E_RNA) where: Base-Base interactions energy: -340.126 where: short stacking energy: -149.090 Base-Backbone interact. energy: -0.467 local terms energy: -195.423605 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -28.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -460.592501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.592501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.592501 (E_RNA) where: Base-Base interactions energy: -284.494 where: short stacking energy: -158.443 Base-Backbone interact. energy: 0.022 local terms energy: -176.120483 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -30.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -425.892779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.892779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.892779 (E_RNA) where: Base-Base interactions energy: -245.460 where: short stacking energy: -129.398 Base-Backbone interact. energy: 0.245 local terms energy: -180.677365 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -422.050536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.050536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.050536 (E_RNA) where: Base-Base interactions energy: -256.503 where: short stacking energy: -118.363 Base-Backbone interact. energy: -1.246 local terms energy: -164.301887 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -26.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -296.729732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.729732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.729732 (E_RNA) where: Base-Base interactions energy: -165.618 where: short stacking energy: -86.008 Base-Backbone interact. energy: -0.485 local terms energy: -130.626658 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -6.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -208.335729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.335729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.335729 (E_RNA) where: Base-Base interactions energy: -83.600 where: short stacking energy: -63.620 Base-Backbone interact. energy: 1.532 local terms energy: -126.268235 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -26.770 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: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -717.077339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.077339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.077339 (E_RNA) where: Base-Base interactions energy: -478.560 where: short stacking energy: -214.182 Base-Backbone interact. energy: -0.776 local terms energy: -237.741761 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -52.052 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -60.473 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: 91 Temperature: 0.950000 Total energy: -683.416500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.416500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.416500 (E_RNA) where: Base-Base interactions energy: -460.234 where: short stacking energy: -207.556 Base-Backbone interact. energy: -0.763 local terms energy: -222.418847 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -30.476 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: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -675.633974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.633974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.633974 (E_RNA) where: Base-Base interactions energy: -450.564 where: short stacking energy: -200.112 Base-Backbone interact. energy: -1.783 local terms energy: -223.286532 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -58.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -626.882587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.882587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.882587 (E_RNA) where: Base-Base interactions energy: -408.249 where: short stacking energy: -202.243 Base-Backbone interact. energy: 0.431 local terms energy: -219.064887 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -51.562 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: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -566.086864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.086864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.086864 (E_RNA) where: Base-Base interactions energy: -356.125 where: short stacking energy: -166.058 Base-Backbone interact. energy: -1.937 local terms energy: -208.024981 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -513.828381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.828381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.828381 (E_RNA) where: Base-Base interactions energy: -327.509 where: short stacking energy: -182.647 Base-Backbone interact. energy: -0.365 local terms energy: -185.954870 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -396.287395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.287395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.287395 (E_RNA) where: Base-Base interactions energy: -230.862 where: short stacking energy: -108.249 Base-Backbone interact. energy: -0.207 local terms energy: -165.218384 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -424.330373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.330373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.330373 (E_RNA) where: Base-Base interactions energy: -260.299 where: short stacking energy: -130.004 Base-Backbone interact. energy: -0.456 local terms energy: -163.574866 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -17.029 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: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -290.282070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.282070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.282070 (E_RNA) where: Base-Base interactions energy: -155.829 where: short stacking energy: -98.064 Base-Backbone interact. energy: -1.197 local terms energy: -133.255550 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -8.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -211.906165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.906165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.906165 (E_RNA) where: Base-Base interactions energy: -78.248 where: short stacking energy: -71.396 Base-Backbone interact. energy: 0.628 local terms energy: -134.286457 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: 5.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -726.855073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.855073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.855073 (E_RNA) where: Base-Base interactions energy: -487.500 where: short stacking energy: -222.913 Base-Backbone interact. energy: 0.680 local terms energy: -240.035565 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -42.093 tors. eta vs tors. theta energy: -58.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -702.819165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.819165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.819165 (E_RNA) where: Base-Base interactions energy: -478.961 where: short stacking energy: -203.719 Base-Backbone interact. energy: -1.262 local terms energy: -222.595824 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -53.490 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: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -687.664324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.664324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.664324 (E_RNA) where: Base-Base interactions energy: -450.348 where: short stacking energy: -195.925 Base-Backbone interact. energy: -1.489 local terms energy: -235.827630 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -60.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -633.578273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.578273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.578273 (E_RNA) where: Base-Base interactions energy: -418.632 where: short stacking energy: -192.415 Base-Backbone interact. energy: -0.729 local terms energy: -214.217100 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -60.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -555.747835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.747835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.747835 (E_RNA) where: Base-Base interactions energy: -355.115 where: short stacking energy: -179.002 Base-Backbone interact. energy: -1.791 local terms energy: -198.842005 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -482.629990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.629990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.629990 (E_RNA) where: Base-Base interactions energy: -278.995 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.210 local terms energy: -203.425629 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -463.418617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.418617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.418617 (E_RNA) where: Base-Base interactions energy: -296.069 where: short stacking energy: -145.537 Base-Backbone interact. energy: -1.135 local terms energy: -166.214826 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -359.667869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.667869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.667869 (E_RNA) where: Base-Base interactions energy: -206.462 where: short stacking energy: -119.887 Base-Backbone interact. energy: 1.979 local terms energy: -155.184952 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -18.444 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: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -287.510649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.510649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.510649 (E_RNA) where: Base-Base interactions energy: -138.166 where: short stacking energy: -75.632 Base-Backbone interact. energy: 0.257 local terms energy: -149.602239 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -227.689482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.689482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.689482 (E_RNA) where: Base-Base interactions energy: -108.719 where: short stacking energy: -67.719 Base-Backbone interact. energy: -0.916 local terms energy: -118.054300 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -1.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -732.556822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.556822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.556822 (E_RNA) where: Base-Base interactions energy: -501.604 where: short stacking energy: -224.887 Base-Backbone interact. energy: -3.159 local terms energy: -227.794261 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -66.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -694.643530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.643530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.643530 (E_RNA) where: Base-Base interactions energy: -460.311 where: short stacking energy: -194.437 Base-Backbone interact. energy: 0.020 local terms energy: -234.352197 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -53.056 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -687.574921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.574921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.574921 (E_RNA) where: Base-Base interactions energy: -464.012 where: short stacking energy: -191.019 Base-Backbone interact. energy: 1.030 local terms energy: -224.593114 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -52.843 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: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -596.760465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.760465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.760465 (E_RNA) where: Base-Base interactions energy: -390.431 where: short stacking energy: -174.927 Base-Backbone interact. energy: 0.091 local terms energy: -206.419980 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -52.394 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: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -546.221338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.221338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.221338 (E_RNA) where: Base-Base interactions energy: -335.562 where: short stacking energy: -177.365 Base-Backbone interact. energy: -2.292 local terms energy: -208.367381 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -488.941365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.941365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.941365 (E_RNA) where: Base-Base interactions energy: -292.313 where: short stacking energy: -156.839 Base-Backbone interact. energy: -1.276 local terms energy: -195.352477 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -466.777598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.777598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.777598 (E_RNA) where: Base-Base interactions energy: -288.257 where: short stacking energy: -144.071 Base-Backbone interact. energy: -0.485 local terms energy: -178.035278 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -355.866322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.866322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.866322 (E_RNA) where: Base-Base interactions energy: -197.253 where: short stacking energy: -101.585 Base-Backbone interact. energy: -0.658 local terms energy: -157.955093 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -314.955967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.955967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.955967 (E_RNA) where: Base-Base interactions energy: -155.392 where: short stacking energy: -98.827 Base-Backbone interact. energy: -0.294 local terms energy: -159.270472 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -210.577007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.577007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.577007 (E_RNA) where: Base-Base interactions energy: -88.201 where: short stacking energy: -86.557 Base-Backbone interact. energy: -0.658 local terms energy: -121.718010 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -11.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -737.724952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.724952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.724952 (E_RNA) where: Base-Base interactions energy: -494.341 where: short stacking energy: -214.331 Base-Backbone interact. energy: -0.715 local terms energy: -242.668732 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -62.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -724.838097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.838097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.838097 (E_RNA) where: Base-Base interactions energy: -504.521 where: short stacking energy: -210.611 Base-Backbone interact. energy: 1.409 local terms energy: -221.725886 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -49.776 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -57.868 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: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -681.672661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.672661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.672661 (E_RNA) where: Base-Base interactions energy: -454.825 where: short stacking energy: -208.855 Base-Backbone interact. energy: -0.205 local terms energy: -226.643044 where: bonds (distance) C4'-P energy: -49.508 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -63.305 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: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -618.551163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.551163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.551163 (E_RNA) where: Base-Base interactions energy: -397.953 where: short stacking energy: -195.672 Base-Backbone interact. energy: 0.724 local terms energy: -221.322245 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -59.726 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: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -563.719250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.719250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.719250 (E_RNA) where: Base-Base interactions energy: -381.608 where: short stacking energy: -164.272 Base-Backbone interact. energy: -1.886 local terms energy: -180.225269 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -34.970 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: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -494.459610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.459610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.459610 (E_RNA) where: Base-Base interactions energy: -305.395 where: short stacking energy: -163.944 Base-Backbone interact. energy: -1.018 local terms energy: -188.045902 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -22.136 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: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -482.012645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.012645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.012645 (E_RNA) where: Base-Base interactions energy: -305.969 where: short stacking energy: -158.644 Base-Backbone interact. energy: 0.442 local terms energy: -176.485169 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -301.198978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.198978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.198978 (E_RNA) where: Base-Base interactions energy: -139.474 where: short stacking energy: -72.949 Base-Backbone interact. energy: -0.346 local terms energy: -161.379177 where: bonds (distance) C4'-P energy: -46.123 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -4.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -314.039407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.039407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.039407 (E_RNA) where: Base-Base interactions energy: -174.762 where: short stacking energy: -101.306 Base-Backbone interact. energy: 3.405 local terms energy: -142.681741 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -13.140 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: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -205.928178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.928178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.928178 (E_RNA) where: Base-Base interactions energy: -82.646 where: short stacking energy: -83.351 Base-Backbone interact. energy: 1.055 local terms energy: -124.337483 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -3.504 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: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -749.256966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.256966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.256966 (E_RNA) where: Base-Base interactions energy: -498.022 where: short stacking energy: -230.991 Base-Backbone interact. energy: -2.337 local terms energy: -248.897422 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -66.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -698.146220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.146220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.146220 (E_RNA) where: Base-Base interactions energy: -479.908 where: short stacking energy: -203.337 Base-Backbone interact. energy: 0.052 local terms energy: -218.290083 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -37.578 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: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -666.407933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.407933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.407933 (E_RNA) where: Base-Base interactions energy: -452.470 where: short stacking energy: -207.771 Base-Backbone interact. energy: -0.588 local terms energy: -213.349427 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -58.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -629.374157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.374157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.374157 (E_RNA) where: Base-Base interactions energy: -419.594 where: short stacking energy: -210.576 Base-Backbone interact. energy: -0.170 local terms energy: -209.609752 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -57.057 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: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -543.383010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.383010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.383010 (E_RNA) where: Base-Base interactions energy: -345.621 where: short stacking energy: -154.090 Base-Backbone interact. energy: -0.258 local terms energy: -197.504377 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -497.576126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.576126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.576126 (E_RNA) where: Base-Base interactions energy: -304.966 where: short stacking energy: -174.855 Base-Backbone interact. energy: -1.762 local terms energy: -190.848651 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -452.245959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.245959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.245959 (E_RNA) where: Base-Base interactions energy: -287.599 where: short stacking energy: -148.452 Base-Backbone interact. energy: -1.490 local terms energy: -163.157255 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -35.175 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: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -325.443030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.443030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.443030 (E_RNA) where: Base-Base interactions energy: -165.650 where: short stacking energy: -116.642 Base-Backbone interact. energy: -1.047 local terms energy: -158.745929 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -20.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -293.981512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.981512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.981512 (E_RNA) where: Base-Base interactions energy: -153.176 where: short stacking energy: -101.835 Base-Backbone interact. energy: -0.708 local terms energy: -140.097395 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -7.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -198.633725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.633725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.633725 (E_RNA) where: Base-Base interactions energy: -71.353 where: short stacking energy: -64.622 Base-Backbone interact. energy: -0.420 local terms energy: -126.860448 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -714.834087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.834087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.834087 (E_RNA) where: Base-Base interactions energy: -473.396 where: short stacking energy: -220.359 Base-Backbone interact. energy: -2.640 local terms energy: -238.798075 where: bonds (distance) C4'-P energy: -49.518 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -60.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -691.598025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.598025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.598025 (E_RNA) where: Base-Base interactions energy: -455.387 where: short stacking energy: -211.699 Base-Backbone interact. energy: -1.490 local terms energy: -234.721071 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -60.108 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: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -663.290674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.290674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.290674 (E_RNA) where: Base-Base interactions energy: -441.419 where: short stacking energy: -200.101 Base-Backbone interact. energy: -1.067 local terms energy: -220.805007 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -57.823 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: 96 Temperature: 1.050000 Total energy: -630.942624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.942624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.942624 (E_RNA) where: Base-Base interactions energy: -412.783 where: short stacking energy: -188.746 Base-Backbone interact. energy: -0.333 local terms energy: -217.826750 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -54.756 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: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -494.973100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.973100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.973100 (E_RNA) where: Base-Base interactions energy: -290.760 where: short stacking energy: -172.361 Base-Backbone interact. energy: 1.227 local terms energy: -205.439699 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -532.725964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.725964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.725964 (E_RNA) where: Base-Base interactions energy: -342.017 where: short stacking energy: -158.253 Base-Backbone interact. energy: 0.028 local terms energy: -190.736905 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -37.869 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: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -482.307099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.307099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.307099 (E_RNA) where: Base-Base interactions energy: -303.494 where: short stacking energy: -141.461 Base-Backbone interact. energy: -0.493 local terms energy: -178.320275 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -314.621913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.621913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.621913 (E_RNA) where: Base-Base interactions energy: -179.962 where: short stacking energy: -107.465 Base-Backbone interact. energy: 2.293 local terms energy: -136.952833 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -310.900993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.900993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.900993 (E_RNA) where: Base-Base interactions energy: -173.597 where: short stacking energy: -92.554 Base-Backbone interact. energy: -1.760 local terms energy: -135.543841 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -4.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -188.630761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.630761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.630761 (E_RNA) where: Base-Base interactions energy: -51.142 where: short stacking energy: -43.536 Base-Backbone interact. energy: -2.093 local terms energy: -135.396195 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: 5.774 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: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -729.102772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.102772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.102772 (E_RNA) where: Base-Base interactions energy: -489.474 where: short stacking energy: -216.023 Base-Backbone interact. energy: -1.591 local terms energy: -238.037884 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -51.697 flat angles P-C4'-P energy: -35.962 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: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -673.066656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.066656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.066656 (E_RNA) where: Base-Base interactions energy: -457.941 where: short stacking energy: -196.492 Base-Backbone interact. energy: -0.757 local terms energy: -214.368589 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -52.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -643.472164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.472164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.472164 (E_RNA) where: Base-Base interactions energy: -421.497 where: short stacking energy: -203.784 Base-Backbone interact. energy: -0.640 local terms energy: -221.334735 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -60.347 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: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -626.997892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.997892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.997892 (E_RNA) where: Base-Base interactions energy: -421.762 where: short stacking energy: -205.662 Base-Backbone interact. energy: -0.127 local terms energy: -205.108266 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -526.707781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.707781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.707781 (E_RNA) where: Base-Base interactions energy: -312.309 where: short stacking energy: -189.649 Base-Backbone interact. energy: -0.637 local terms energy: -213.761184 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -527.299502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.299502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.299502 (E_RNA) where: Base-Base interactions energy: -335.383 where: short stacking energy: -163.647 Base-Backbone interact. energy: -1.414 local terms energy: -190.502653 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -499.131446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.131446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.131446 (E_RNA) where: Base-Base interactions energy: -318.925 where: short stacking energy: -145.059 Base-Backbone interact. energy: -1.794 local terms energy: -178.411643 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -315.415557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.415557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.415557 (E_RNA) where: Base-Base interactions energy: -171.339 where: short stacking energy: -85.608 Base-Backbone interact. energy: 0.065 local terms energy: -144.142311 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -5.883 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: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -274.968634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.968634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.968634 (E_RNA) where: Base-Base interactions energy: -153.146 where: short stacking energy: -90.192 Base-Backbone interact. energy: -0.425 local terms energy: -121.397592 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -5.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -231.246534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.246534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.246534 (E_RNA) where: Base-Base interactions energy: -103.867 where: short stacking energy: -57.932 Base-Backbone interact. energy: 1.171 local terms energy: -128.550257 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: 12.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -726.697282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.697282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.697282 (E_RNA) where: Base-Base interactions energy: -487.485 where: short stacking energy: -232.084 Base-Backbone interact. energy: -1.128 local terms energy: -238.083573 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -55.685 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -61.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -699.626189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.626189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.626189 (E_RNA) where: Base-Base interactions energy: -481.498 where: short stacking energy: -229.183 Base-Backbone interact. energy: -1.838 local terms energy: -216.290928 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -55.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -654.164276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.164276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.164276 (E_RNA) where: Base-Base interactions energy: -443.888 where: short stacking energy: -195.062 Base-Backbone interact. energy: -0.574 local terms energy: -209.703150 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -53.222 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: 98 Temperature: 1.050000 Total energy: -619.969332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.969332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.969332 (E_RNA) where: Base-Base interactions energy: -409.592 where: short stacking energy: -192.384 Base-Backbone interact. energy: 0.903 local terms energy: -211.280257 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -56.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -542.526491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.526491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.526491 (E_RNA) where: Base-Base interactions energy: -341.042 where: short stacking energy: -174.115 Base-Backbone interact. energy: -0.697 local terms energy: -200.787774 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -497.363818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.363818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.363818 (E_RNA) where: Base-Base interactions energy: -304.305 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.225 local terms energy: -192.833699 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -438.803549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.803549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.803549 (E_RNA) where: Base-Base interactions energy: -280.620 where: short stacking energy: -121.879 Base-Backbone interact. energy: -2.230 local terms energy: -155.954078 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -322.222580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.222580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.222580 (E_RNA) where: Base-Base interactions energy: -174.102 where: short stacking energy: -113.265 Base-Backbone interact. energy: -0.591 local terms energy: -147.529525 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -18.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -268.593672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.593672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.593672 (E_RNA) where: Base-Base interactions energy: -137.722 where: short stacking energy: -77.844 Base-Backbone interact. energy: -1.208 local terms energy: -129.664202 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: 5.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -204.436557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.436557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.436557 (E_RNA) where: Base-Base interactions energy: -73.054 where: short stacking energy: -65.560 Base-Backbone interact. energy: 0.337 local terms energy: -131.718742 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: 8.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -720.149465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.149465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.149465 (E_RNA) where: Base-Base interactions energy: -480.069 where: short stacking energy: -226.062 Base-Backbone interact. energy: -1.789 local terms energy: -238.291428 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -63.996 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: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -721.315969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.315969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.315969 (E_RNA) where: Base-Base interactions energy: -481.254 where: short stacking energy: -228.489 Base-Backbone interact. energy: -1.199 local terms energy: -238.863632 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -68.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -664.850100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.850100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.850100 (E_RNA) where: Base-Base interactions energy: -442.205 where: short stacking energy: -204.445 Base-Backbone interact. energy: -2.600 local terms energy: -220.045596 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -57.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -616.710216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.710216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.710216 (E_RNA) where: Base-Base interactions energy: -410.373 where: short stacking energy: -195.709 Base-Backbone interact. energy: -0.732 local terms energy: -205.605527 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -563.612820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.612820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.612820 (E_RNA) where: Base-Base interactions energy: -348.577 where: short stacking energy: -176.370 Base-Backbone interact. energy: -1.852 local terms energy: -213.184110 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -48.196 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: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -514.722987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.722987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.722987 (E_RNA) where: Base-Base interactions energy: -324.608 where: short stacking energy: -174.750 Base-Backbone interact. energy: 0.384 local terms energy: -190.498768 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -43.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -433.721499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.721499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.721499 (E_RNA) where: Base-Base interactions energy: -268.426 where: short stacking energy: -122.518 Base-Backbone interact. energy: 1.706 local terms energy: -167.001337 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -309.811019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.811019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.811019 (E_RNA) where: Base-Base interactions energy: -152.511 where: short stacking energy: -92.347 Base-Backbone interact. energy: -0.707 local terms energy: -156.593253 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -14.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -277.570364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.570364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.570364 (E_RNA) where: Base-Base interactions energy: -145.583 where: short stacking energy: -82.389 Base-Backbone interact. energy: 0.613 local terms energy: -132.600203 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -206.115760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.115760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.115760 (E_RNA) where: Base-Base interactions energy: -77.279 where: short stacking energy: -51.282 Base-Backbone interact. energy: 0.609 local terms energy: -129.445622 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -23.404 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: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -732.307485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.307485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.307485 (E_RNA) where: Base-Base interactions energy: -477.591 where: short stacking energy: -225.228 Base-Backbone interact. energy: -2.228 local terms energy: -252.489162 where: bonds (distance) C4'-P energy: -49.172 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -41.334 tors. eta vs tors. theta energy: -69.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -731.187650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.187650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.187650 (E_RNA) where: Base-Base interactions energy: -500.831 where: short stacking energy: -219.477 Base-Backbone interact. energy: -1.570 local terms energy: -228.786398 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -57.090 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: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -673.849031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.849031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.849031 (E_RNA) where: Base-Base interactions energy: -442.327 where: short stacking energy: -201.195 Base-Backbone interact. energy: -1.497 local terms energy: -230.024918 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -55.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -621.985067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.985067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.985067 (E_RNA) where: Base-Base interactions energy: -415.416 where: short stacking energy: -189.940 Base-Backbone interact. energy: -0.871 local terms energy: -205.698095 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -49.688 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: 100 Temperature: 1.100000 Total energy: -561.506213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.506213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.506213 (E_RNA) where: Base-Base interactions energy: -359.912 where: short stacking energy: -189.536 Base-Backbone interact. energy: -1.845 local terms energy: -199.749094 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -48.442 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: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -545.494460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.494460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.494460 (E_RNA) where: Base-Base interactions energy: -340.680 where: short stacking energy: -163.657 Base-Backbone interact. energy: -3.082 local terms energy: -201.733167 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -471.403462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.403462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.403462 (E_RNA) where: Base-Base interactions energy: -296.598 where: short stacking energy: -150.456 Base-Backbone interact. energy: -0.814 local terms energy: -173.991747 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -28.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -298.440878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.440878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.440878 (E_RNA) where: Base-Base interactions energy: -147.110 where: short stacking energy: -98.152 Base-Backbone interact. energy: -0.766 local terms energy: -150.565000 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -7.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -288.258810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.258810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.258810 (E_RNA) where: Base-Base interactions energy: -147.778 where: short stacking energy: -89.810 Base-Backbone interact. energy: 0.479 local terms energy: -140.960255 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -4.326 tors. eta vs tors. theta energy: -12.607 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: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -204.969997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.969997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.969997 (E_RNA) where: Base-Base interactions energy: -74.276 where: short stacking energy: -64.670 Base-Backbone interact. energy: 1.036 local terms energy: -131.730166 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: 4.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -736.232592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.232592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.232592 (E_RNA) where: Base-Base interactions energy: -484.182 where: short stacking energy: -222.304 Base-Backbone interact. energy: -0.757 local terms energy: -251.293611 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -65.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -700.183497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.183497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.183497 (E_RNA) where: Base-Base interactions energy: -458.855 where: short stacking energy: -230.547 Base-Backbone interact. energy: -3.616 local terms energy: -237.712791 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -60.973 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: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -677.978298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.978298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.978298 (E_RNA) where: Base-Base interactions energy: -451.382 where: short stacking energy: -215.157 Base-Backbone interact. energy: -0.611 local terms energy: -225.985701 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -54.213 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: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -632.783825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.783825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.783825 (E_RNA) where: Base-Base interactions energy: -436.997 where: short stacking energy: -205.421 Base-Backbone interact. energy: -0.651 local terms energy: -195.135613 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -552.187344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.187344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.187344 (E_RNA) where: Base-Base interactions energy: -360.278 where: short stacking energy: -176.809 Base-Backbone interact. energy: -0.993 local terms energy: -190.915506 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -546.142759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.142759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.142759 (E_RNA) where: Base-Base interactions energy: -349.165 where: short stacking energy: -173.220 Base-Backbone interact. energy: 2.192 local terms energy: -199.169318 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -466.517962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.517962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.517962 (E_RNA) where: Base-Base interactions energy: -290.998 where: short stacking energy: -150.786 Base-Backbone interact. energy: 1.263 local terms energy: -176.783021 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -39.052 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: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -299.250335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.250335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.250335 (E_RNA) where: Base-Base interactions energy: -151.159 where: short stacking energy: -103.465 Base-Backbone interact. energy: -1.024 local terms energy: -147.066831 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -19.819 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: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -282.647009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.647009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.647009 (E_RNA) where: Base-Base interactions energy: -135.842 where: short stacking energy: -87.017 Base-Backbone interact. energy: -0.313 local terms energy: -146.491974 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -7.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -209.527193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.527193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.527193 (E_RNA) where: Base-Base interactions energy: -90.169 where: short stacking energy: -60.640 Base-Backbone interact. energy: -0.795 local terms energy: -118.563045 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: 1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -722.924624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.924624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.924624 (E_RNA) where: Base-Base interactions energy: -480.872 where: short stacking energy: -218.480 Base-Backbone interact. energy: -2.093 local terms energy: -239.959612 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -65.811 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: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -692.506103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.506103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.506103 (E_RNA) where: Base-Base interactions energy: -454.128 where: short stacking energy: -226.885 Base-Backbone interact. energy: -0.614 local terms energy: -237.763837 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -66.287 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: 102 Temperature: 1.000000 Total energy: -691.746965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.746965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.746965 (E_RNA) where: Base-Base interactions energy: -459.057 where: short stacking energy: -202.901 Base-Backbone interact. energy: -2.044 local terms energy: -230.645968 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -58.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -624.506778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.506778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.506778 (E_RNA) where: Base-Base interactions energy: -412.761 where: short stacking energy: -181.794 Base-Backbone interact. energy: -1.963 local terms energy: -209.783131 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -561.160297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.160297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.160297 (E_RNA) where: Base-Base interactions energy: -354.897 where: short stacking energy: -182.846 Base-Backbone interact. energy: 0.763 local terms energy: -207.026744 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -501.576271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.576271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.576271 (E_RNA) where: Base-Base interactions energy: -295.721 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.686 local terms energy: -205.168543 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -41.338 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: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -457.835312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.835312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.835312 (E_RNA) where: Base-Base interactions energy: -274.372 where: short stacking energy: -120.328 Base-Backbone interact. energy: -0.302 local terms energy: -183.160651 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -323.612248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.612248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.612248 (E_RNA) where: Base-Base interactions energy: -180.666 where: short stacking energy: -114.265 Base-Backbone interact. energy: -0.879 local terms energy: -142.066387 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -5.691 tors. eta vs tors. theta energy: -10.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -214.941893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.941893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.941893 (E_RNA) where: Base-Base interactions energy: -83.931 where: short stacking energy: -61.809 Base-Backbone interact. energy: -0.748 local terms energy: -130.261967 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: 6.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -286.821693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.821693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.821693 (E_RNA) where: Base-Base interactions energy: -169.548 where: short stacking energy: -69.058 Base-Backbone interact. energy: -2.235 local terms energy: -115.038992 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: 3.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -733.190247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.190247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.190247 (E_RNA) where: Base-Base interactions energy: -486.108 where: short stacking energy: -218.054 Base-Backbone interact. energy: -1.237 local terms energy: -245.845888 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -54.872 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -62.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -685.121385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.121385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.121385 (E_RNA) where: Base-Base interactions energy: -462.273 where: short stacking energy: -209.619 Base-Backbone interact. energy: -2.509 local terms energy: -220.339603 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -54.291 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: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -689.674825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.674825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.674825 (E_RNA) where: Base-Base interactions energy: -460.186 where: short stacking energy: -202.606 Base-Backbone interact. energy: -0.871 local terms energy: -228.618107 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -57.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -630.965116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.965116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.965116 (E_RNA) where: Base-Base interactions energy: -419.861 where: short stacking energy: -178.963 Base-Backbone interact. energy: -0.985 local terms energy: -210.119148 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -55.146 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: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -553.685300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.685300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.685300 (E_RNA) where: Base-Base interactions energy: -345.110 where: short stacking energy: -182.994 Base-Backbone interact. energy: -1.524 local terms energy: -207.050510 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -479.409132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.409132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.409132 (E_RNA) where: Base-Base interactions energy: -290.975 where: short stacking energy: -144.441 Base-Backbone interact. energy: -2.327 local terms energy: -186.106724 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -30.800 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: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -478.965582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.965582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.965582 (E_RNA) where: Base-Base interactions energy: -328.649 where: short stacking energy: -147.575 Base-Backbone interact. energy: 1.387 local terms energy: -151.703548 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -310.410962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.410962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.410962 (E_RNA) where: Base-Base interactions energy: -162.603 where: short stacking energy: -90.989 Base-Backbone interact. energy: -1.050 local terms energy: -146.758423 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -13.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -220.551971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.551971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.551971 (E_RNA) where: Base-Base interactions energy: -75.705 where: short stacking energy: -60.698 Base-Backbone interact. energy: 0.968 local terms energy: -145.814105 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -50.715 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: 6.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -215.046012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.046012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.046012 (E_RNA) where: Base-Base interactions energy: -86.466 where: short stacking energy: -75.476 Base-Backbone interact. energy: 0.137 local terms energy: -128.717709 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -11.332 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: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -726.670192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.670192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.670192 (E_RNA) where: Base-Base interactions energy: -483.316 where: short stacking energy: -225.717 Base-Backbone interact. energy: -2.061 local terms energy: -241.293250 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -59.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -691.353114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.353114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.353114 (E_RNA) where: Base-Base interactions energy: -456.907 where: short stacking energy: -205.820 Base-Backbone interact. energy: -0.353 local terms energy: -234.093907 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -63.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -655.747880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.747880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.747880 (E_RNA) where: Base-Base interactions energy: -427.489 where: short stacking energy: -200.677 Base-Backbone interact. energy: -0.876 local terms energy: -227.383424 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -620.464464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.464464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.464464 (E_RNA) where: Base-Base interactions energy: -417.165 where: short stacking energy: -192.792 Base-Backbone interact. energy: 1.978 local terms energy: -205.277777 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -580.069143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.069143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.069143 (E_RNA) where: Base-Base interactions energy: -386.181 where: short stacking energy: -192.931 Base-Backbone interact. energy: -0.837 local terms energy: -193.051120 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -49.803 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: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -498.228054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.228054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.228054 (E_RNA) where: Base-Base interactions energy: -320.551 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.923 local terms energy: -176.754126 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -31.409 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: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -465.461155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.461155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.461155 (E_RNA) where: Base-Base interactions energy: -291.169 where: short stacking energy: -117.551 Base-Backbone interact. energy: -1.315 local terms energy: -172.976959 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -29.989 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: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -311.871143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.871143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.871143 (E_RNA) where: Base-Base interactions energy: -163.112 where: short stacking energy: -91.443 Base-Backbone interact. energy: 0.426 local terms energy: -149.185428 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -22.688 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: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -210.781379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.781379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.781379 (E_RNA) where: Base-Base interactions energy: -88.600 where: short stacking energy: -81.564 Base-Backbone interact. energy: -1.430 local terms energy: -120.751602 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: 3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -212.202082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.202082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.202082 (E_RNA) where: Base-Base interactions energy: -74.881 where: short stacking energy: -73.398 Base-Backbone interact. energy: 0.983 local terms energy: -138.303907 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -0.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -719.904218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.904218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.904218 (E_RNA) where: Base-Base interactions energy: -483.407 where: short stacking energy: -216.105 Base-Backbone interact. energy: 0.091 local terms energy: -236.588495 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -60.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -693.878717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.878717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.878717 (E_RNA) where: Base-Base interactions energy: -456.762 where: short stacking energy: -207.565 Base-Backbone interact. energy: 0.721 local terms energy: -237.837735 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -62.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -624.299294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.299294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.299294 (E_RNA) where: Base-Base interactions energy: -418.657 where: short stacking energy: -208.466 Base-Backbone interact. energy: -0.336 local terms energy: -205.306242 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -28.326 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: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -559.184730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.184730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.184730 (E_RNA) where: Base-Base interactions energy: -358.871 where: short stacking energy: -186.715 Base-Backbone interact. energy: 0.971 local terms energy: -201.285082 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -38.855 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: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -607.022545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.022545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.022545 (E_RNA) where: Base-Base interactions energy: -394.059 where: short stacking energy: -172.594 Base-Backbone interact. energy: -1.324 local terms energy: -211.639261 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -53.512 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -467.385845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.385845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.385845 (E_RNA) where: Base-Base interactions energy: -304.518 where: short stacking energy: -140.032 Base-Backbone interact. energy: 0.808 local terms energy: -163.675817 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -489.689754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.689754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.689754 (E_RNA) where: Base-Base interactions energy: -319.133 where: short stacking energy: -152.403 Base-Backbone interact. energy: -0.041 local terms energy: -170.515736 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -29.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -266.660868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.660868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.660868 (E_RNA) where: Base-Base interactions energy: -113.662 where: short stacking energy: -78.280 Base-Backbone interact. energy: -1.923 local terms energy: -151.076306 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -9.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -314.074906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.074906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.074906 (E_RNA) where: Base-Base interactions energy: -171.754 where: short stacking energy: -106.058 Base-Backbone interact. energy: -0.723 local terms energy: -141.598751 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -9.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -192.441776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.441776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.441776 (E_RNA) where: Base-Base interactions energy: -58.335 where: short stacking energy: -52.434 Base-Backbone interact. energy: 0.019 local terms energy: -134.126164 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: 1.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -716.939485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.939485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.939485 (E_RNA) where: Base-Base interactions energy: -484.651 where: short stacking energy: -219.920 Base-Backbone interact. energy: -1.946 local terms energy: -230.342379 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -58.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -702.584004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.584004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.584004 (E_RNA) where: Base-Base interactions energy: -470.085 where: short stacking energy: -209.543 Base-Backbone interact. energy: -0.838 local terms energy: -231.661071 where: bonds (distance) C4'-P energy: -53.516 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -55.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -654.310248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.310248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.310248 (E_RNA) where: Base-Base interactions energy: -427.099 where: short stacking energy: -182.912 Base-Backbone interact. energy: -2.663 local terms energy: -224.548401 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -59.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -558.343996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.343996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.343996 (E_RNA) where: Base-Base interactions energy: -364.944 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.130 local terms energy: -193.270083 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -35.187 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: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -612.523864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.523864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.523864 (E_RNA) where: Base-Base interactions energy: -399.540 where: short stacking energy: -192.250 Base-Backbone interact. energy: -0.115 local terms energy: -212.868930 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -55.952 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: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -434.150129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.150129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.150129 (E_RNA) where: Base-Base interactions energy: -260.769 where: short stacking energy: -132.974 Base-Backbone interact. energy: 0.703 local terms energy: -174.083746 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -514.067034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.067034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.067034 (E_RNA) where: Base-Base interactions energy: -322.185 where: short stacking energy: -155.572 Base-Backbone interact. energy: -0.662 local terms energy: -191.220339 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -263.463791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.463791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.463791 (E_RNA) where: Base-Base interactions energy: -117.224 where: short stacking energy: -80.667 Base-Backbone interact. energy: 0.234 local terms energy: -146.473721 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -14.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -293.274900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.274900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.274900 (E_RNA) where: Base-Base interactions energy: -141.063 where: short stacking energy: -77.198 Base-Backbone interact. energy: -0.742 local terms energy: -151.469256 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -4.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -229.260640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.260640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.260640 (E_RNA) where: Base-Base interactions energy: -87.829 where: short stacking energy: -58.635 Base-Backbone interact. energy: 0.440 local terms energy: -141.871913 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -2.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -716.789666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.789666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.789666 (E_RNA) where: Base-Base interactions energy: -469.131 where: short stacking energy: -196.830 Base-Backbone interact. energy: -1.522 local terms energy: -246.136729 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -54.488 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -57.788 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: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -729.727495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.727495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.727495 (E_RNA) where: Base-Base interactions energy: -484.404 where: short stacking energy: -226.226 Base-Backbone interact. energy: 0.989 local terms energy: -246.311610 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -55.733 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -63.429 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: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -650.614790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.614790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.614790 (E_RNA) where: Base-Base interactions energy: -419.802 where: short stacking energy: -206.071 Base-Backbone interact. energy: -2.473 local terms energy: -228.339472 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -59.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -616.128867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.128867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.128867 (E_RNA) where: Base-Base interactions energy: -405.476 where: short stacking energy: -185.506 Base-Backbone interact. energy: -0.559 local terms energy: -210.094275 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -537.464558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.464558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.464558 (E_RNA) where: Base-Base interactions energy: -353.451 where: short stacking energy: -180.137 Base-Backbone interact. energy: -0.599 local terms energy: -183.414321 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -537.866678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.866678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.866678 (E_RNA) where: Base-Base interactions energy: -346.160 where: short stacking energy: -181.918 Base-Backbone interact. energy: 0.778 local terms energy: -192.485208 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -47.800 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: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -432.463558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.463558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.463558 (E_RNA) where: Base-Base interactions energy: -261.782 where: short stacking energy: -114.263 Base-Backbone interact. energy: -0.105 local terms energy: -170.576724 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -27.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -311.595285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.595285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.595285 (E_RNA) where: Base-Base interactions energy: -145.940 where: short stacking energy: -96.189 Base-Backbone interact. energy: 1.539 local terms energy: -167.194544 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -14.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -222.032283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.032283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.032283 (E_RNA) where: Base-Base interactions energy: -103.186 where: short stacking energy: -66.778 Base-Backbone interact. energy: 4.564 local terms energy: -123.410008 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -2.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -217.574299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.574299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.574299 (E_RNA) where: Base-Base interactions energy: -84.396 where: short stacking energy: -71.474 Base-Backbone interact. energy: -1.761 local terms energy: -131.416412 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -9.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -734.528402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.528402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.528402 (E_RNA) where: Base-Base interactions energy: -493.223 where: short stacking energy: -226.653 Base-Backbone interact. energy: 0.474 local terms energy: -241.780075 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -51.225 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -58.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -699.195422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.195422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.195422 (E_RNA) where: Base-Base interactions energy: -460.799 where: short stacking energy: -231.077 Base-Backbone interact. energy: -1.324 local terms energy: -237.072309 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -63.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -648.722771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.722771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.722771 (E_RNA) where: Base-Base interactions energy: -419.408 where: short stacking energy: -202.224 Base-Backbone interact. energy: 0.163 local terms energy: -229.477821 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -51.922 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -58.121 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: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -619.690496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.690496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.690496 (E_RNA) where: Base-Base interactions energy: -399.592 where: short stacking energy: -195.737 Base-Backbone interact. energy: -0.164 local terms energy: -219.934627 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -54.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -572.908422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.908422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.908422 (E_RNA) where: Base-Base interactions energy: -368.375 where: short stacking energy: -191.061 Base-Backbone interact. energy: -0.334 local terms energy: -204.199980 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -55.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -514.501554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.501554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.501554 (E_RNA) where: Base-Base interactions energy: -323.037 where: short stacking energy: -158.135 Base-Backbone interact. energy: -2.827 local terms energy: -188.637013 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -436.193003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.193003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.193003 (E_RNA) where: Base-Base interactions energy: -269.930 where: short stacking energy: -120.716 Base-Backbone interact. energy: 2.886 local terms energy: -169.148932 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -20.929 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: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -315.002778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.002778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.002778 (E_RNA) where: Base-Base interactions energy: -164.101 where: short stacking energy: -99.033 Base-Backbone interact. energy: 0.500 local terms energy: -151.401761 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -11.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -221.320319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.320319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.320319 (E_RNA) where: Base-Base interactions energy: -85.805 where: short stacking energy: -75.468 Base-Backbone interact. energy: -1.320 local terms energy: -134.194932 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -15.350 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: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -215.752928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.752928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.752928 (E_RNA) where: Base-Base interactions energy: -90.302 where: short stacking energy: -69.466 Base-Backbone interact. energy: -1.197 local terms energy: -124.253419 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: 6.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -727.293128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.293128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.293128 (E_RNA) where: Base-Base interactions energy: -477.424 where: short stacking energy: -212.550 Base-Backbone interact. energy: -1.746 local terms energy: -248.123510 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -53.412 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -62.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -687.689730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.689730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.689730 (E_RNA) where: Base-Base interactions energy: -452.379 where: short stacking energy: -219.948 Base-Backbone interact. energy: -2.810 local terms energy: -232.500894 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -62.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -614.307887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.307887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.307887 (E_RNA) where: Base-Base interactions energy: -401.069 where: short stacking energy: -195.471 Base-Backbone interact. energy: -1.289 local terms energy: -211.950031 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -51.344 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: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -621.449000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.449000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.449000 (E_RNA) where: Base-Base interactions energy: -394.953 where: short stacking energy: -195.782 Base-Backbone interact. energy: -1.165 local terms energy: -225.330428 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -54.438 flat angles P-C4'-P energy: -26.466 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: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -586.265412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.265412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.265412 (E_RNA) where: Base-Base interactions energy: -386.386 where: short stacking energy: -187.815 Base-Backbone interact. energy: 0.516 local terms energy: -200.394962 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -47.392 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: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -505.544585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.544585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.544585 (E_RNA) where: Base-Base interactions energy: -326.412 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.631 local terms energy: -178.501648 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -420.907507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.907507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.907507 (E_RNA) where: Base-Base interactions energy: -238.706 where: short stacking energy: -126.129 Base-Backbone interact. energy: -1.494 local terms energy: -180.708007 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -26.817 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: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -321.910240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.910240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.910240 (E_RNA) where: Base-Base interactions energy: -170.097 where: short stacking energy: -104.033 Base-Backbone interact. energy: -1.211 local terms energy: -150.602188 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -16.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -247.057488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.057488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.057488 (E_RNA) where: Base-Base interactions energy: -99.357 where: short stacking energy: -75.089 Base-Backbone interact. energy: 0.554 local terms energy: -148.254095 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -3.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -197.092059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.092059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.092059 (E_RNA) where: Base-Base interactions energy: -53.772 where: short stacking energy: -44.076 Base-Backbone interact. energy: 3.220 local terms energy: -146.540076 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: 5.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -736.282625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.282625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.282625 (E_RNA) where: Base-Base interactions energy: -499.925 where: short stacking energy: -231.401 Base-Backbone interact. energy: 0.940 local terms energy: -237.297619 where: bonds (distance) C4'-P energy: -47.692 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -59.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -685.663515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.663515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.663515 (E_RNA) where: Base-Base interactions energy: -455.088 where: short stacking energy: -206.833 Base-Backbone interact. energy: 1.894 local terms energy: -232.470051 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -34.294 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: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -627.085532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.085532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.085532 (E_RNA) where: Base-Base interactions energy: -404.516 where: short stacking energy: -204.086 Base-Backbone interact. energy: -1.343 local terms energy: -221.226612 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -57.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -594.202113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.202113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.202113 (E_RNA) where: Base-Base interactions energy: -373.312 where: short stacking energy: -175.573 Base-Backbone interact. energy: 1.320 local terms energy: -222.210052 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -45.087 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: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -577.070748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.070748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.070748 (E_RNA) where: Base-Base interactions energy: -370.622 where: short stacking energy: -186.731 Base-Backbone interact. energy: -1.001 local terms energy: -205.447895 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -51.850 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: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -504.998925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.998925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.998925 (E_RNA) where: Base-Base interactions energy: -309.081 where: short stacking energy: -157.440 Base-Backbone interact. energy: 2.026 local terms energy: -197.944081 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -400.997375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.997375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.997375 (E_RNA) where: Base-Base interactions energy: -270.050 where: short stacking energy: -131.431 Base-Backbone interact. energy: 4.532 local terms energy: -135.478618 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -10.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -320.341173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.341173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.341173 (E_RNA) where: Base-Base interactions energy: -176.430 where: short stacking energy: -103.685 Base-Backbone interact. energy: -0.737 local terms energy: -143.174021 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -8.595 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: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -243.735731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.735731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.735731 (E_RNA) where: Base-Base interactions energy: -113.593 where: short stacking energy: -80.124 Base-Backbone interact. energy: 0.083 local terms energy: -130.225751 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -4.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -220.873510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.873510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.873510 (E_RNA) where: Base-Base interactions energy: -108.848 where: short stacking energy: -51.579 Base-Backbone interact. energy: -0.884 local terms energy: -111.141550 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -20.115 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: 111 Temperature: 0.900000 Total energy: -718.093972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.093972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.093972 (E_RNA) where: Base-Base interactions energy: -482.966 where: short stacking energy: -212.911 Base-Backbone interact. energy: -2.518 local terms energy: -232.610128 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -54.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -691.215277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.215277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.215277 (E_RNA) where: Base-Base interactions energy: -454.773 where: short stacking energy: -220.670 Base-Backbone interact. energy: -0.170 local terms energy: -236.272713 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -62.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -647.178486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.178486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.178486 (E_RNA) where: Base-Base interactions energy: -420.150 where: short stacking energy: -200.264 Base-Backbone interact. energy: 0.319 local terms energy: -227.347459 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -68.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -605.994810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.994810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.994810 (E_RNA) where: Base-Base interactions energy: -391.339 where: short stacking energy: -202.595 Base-Backbone interact. energy: -0.138 local terms energy: -214.517700 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -55.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -564.514865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.514865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.514865 (E_RNA) where: Base-Base interactions energy: -350.435 where: short stacking energy: -173.034 Base-Backbone interact. energy: -0.618 local terms energy: -213.461078 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -47.624 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: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -520.699246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.699246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.699246 (E_RNA) where: Base-Base interactions energy: -340.077 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.666 local terms energy: -179.956605 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -35.290 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: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -377.183101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.183101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.183101 (E_RNA) where: Base-Base interactions energy: -208.987 where: short stacking energy: -133.285 Base-Backbone interact. energy: -0.403 local terms energy: -167.793806 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -313.377206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.377206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.377206 (E_RNA) where: Base-Base interactions energy: -172.125 where: short stacking energy: -108.181 Base-Backbone interact. energy: -0.818 local terms energy: -140.435040 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -9.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -228.357917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.357917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.357917 (E_RNA) where: Base-Base interactions energy: -96.273 where: short stacking energy: -75.805 Base-Backbone interact. energy: -0.387 local terms energy: -131.697847 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: 1.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -235.674561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.674561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.674561 (E_RNA) where: Base-Base interactions energy: -111.616 where: short stacking energy: -63.536 Base-Backbone interact. energy: -0.547 local terms energy: -123.512004 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: 9.556 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: 112 Temperature: 0.900000 Total energy: -721.157980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.157980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.157980 (E_RNA) where: Base-Base interactions energy: -495.658 where: short stacking energy: -211.228 Base-Backbone interact. energy: -3.465 local terms energy: -222.035086 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -55.421 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: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -681.009884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.009884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.009884 (E_RNA) where: Base-Base interactions energy: -444.559 where: short stacking energy: -203.143 Base-Backbone interact. energy: -0.105 local terms energy: -236.346105 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -58.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -644.904397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.904397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.904397 (E_RNA) where: Base-Base interactions energy: -418.135 where: short stacking energy: -219.708 Base-Backbone interact. energy: -0.165 local terms energy: -226.604060 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -61.745 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: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -572.554544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.554544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.554544 (E_RNA) where: Base-Base interactions energy: -369.072 where: short stacking energy: -194.464 Base-Backbone interact. energy: -0.641 local terms energy: -202.842181 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -588.108281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.108281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.108281 (E_RNA) where: Base-Base interactions energy: -364.895 where: short stacking energy: -192.127 Base-Backbone interact. energy: -0.181 local terms energy: -223.032529 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -56.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -504.985561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.985561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.985561 (E_RNA) where: Base-Base interactions energy: -335.814 where: short stacking energy: -160.176 Base-Backbone interact. energy: -1.459 local terms energy: -167.712580 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -26.331 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: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -392.256447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.256447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.256447 (E_RNA) where: Base-Base interactions energy: -216.221 where: short stacking energy: -105.020 Base-Backbone interact. energy: -0.793 local terms energy: -175.242269 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -16.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -338.223923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.223923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.223923 (E_RNA) where: Base-Base interactions energy: -176.228 where: short stacking energy: -117.330 Base-Backbone interact. energy: -1.188 local terms energy: -160.808343 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -254.990887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.990887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.990887 (E_RNA) where: Base-Base interactions energy: -111.207 where: short stacking energy: -94.903 Base-Backbone interact. energy: -1.177 local terms energy: -142.607298 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -9.917 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: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -237.948887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.948887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.948887 (E_RNA) where: Base-Base interactions energy: -94.719 where: short stacking energy: -84.958 Base-Backbone interact. energy: 0.552 local terms energy: -143.782337 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -17.670 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: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -721.427373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.427373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.427373 (E_RNA) where: Base-Base interactions energy: -473.994 where: short stacking energy: -221.802 Base-Backbone interact. energy: -1.230 local terms energy: -246.203271 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -64.748 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: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -682.595622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.595622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.595622 (E_RNA) where: Base-Base interactions energy: -454.515 where: short stacking energy: -210.411 Base-Backbone interact. energy: -1.013 local terms energy: -227.067288 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -56.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -629.791357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.791357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.791357 (E_RNA) where: Base-Base interactions energy: -410.818 where: short stacking energy: -188.485 Base-Backbone interact. energy: -1.529 local terms energy: -217.443677 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -55.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -633.472169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.472169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.472169 (E_RNA) where: Base-Base interactions energy: -425.929 where: short stacking energy: -202.388 Base-Backbone interact. energy: -1.179 local terms energy: -206.364350 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -29.487 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: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -593.895176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.895176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.895176 (E_RNA) where: Base-Base interactions energy: -384.631 where: short stacking energy: -206.528 Base-Backbone interact. energy: 1.959 local terms energy: -211.223453 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -56.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -422.366163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.366163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.366163 (E_RNA) where: Base-Base interactions energy: -241.252 where: short stacking energy: -113.336 Base-Backbone interact. energy: 1.938 local terms energy: -183.051972 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -487.200181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.200181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.200181 (E_RNA) where: Base-Base interactions energy: -312.442 where: short stacking energy: -156.231 Base-Backbone interact. energy: 2.383 local terms energy: -177.140825 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -36.431 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: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -335.132681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.132681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.132681 (E_RNA) where: Base-Base interactions energy: -163.533 where: short stacking energy: -105.776 Base-Backbone interact. energy: -0.487 local terms energy: -171.112865 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -213.530261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.530261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.530261 (E_RNA) where: Base-Base interactions energy: -75.239 where: short stacking energy: -74.965 Base-Backbone interact. energy: 4.294 local terms energy: -142.585845 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: 2.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -205.975903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.975903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.975903 (E_RNA) where: Base-Base interactions energy: -98.242 where: short stacking energy: -71.182 Base-Backbone interact. energy: -0.284 local terms energy: -107.450249 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: 0.158 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -722.768432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.768432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.768432 (E_RNA) where: Base-Base interactions energy: -479.867 where: short stacking energy: -224.564 Base-Backbone interact. energy: -3.477 local terms energy: -239.425097 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -62.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -700.031514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.031514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.031514 (E_RNA) where: Base-Base interactions energy: -465.227 where: short stacking energy: -216.071 Base-Backbone interact. energy: -1.622 local terms energy: -233.182176 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -55.359 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: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -649.222082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.222082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.222082 (E_RNA) where: Base-Base interactions energy: -425.703 where: short stacking energy: -198.938 Base-Backbone interact. energy: -3.762 local terms energy: -219.757072 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -53.663 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: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -628.744013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.744013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.744013 (E_RNA) where: Base-Base interactions energy: -399.636 where: short stacking energy: -199.800 Base-Backbone interact. energy: -1.850 local terms energy: -227.257921 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -54.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -428.264667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.264667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.264667 (E_RNA) where: Base-Base interactions energy: -245.086 where: short stacking energy: -144.803 Base-Backbone interact. energy: -1.098 local terms energy: -182.081296 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -29.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -530.400596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.400596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.400596 (E_RNA) where: Base-Base interactions energy: -343.489 where: short stacking energy: -176.521 Base-Backbone interact. energy: 0.214 local terms energy: -187.125519 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -484.433164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.433164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.433164 (E_RNA) where: Base-Base interactions energy: -298.277 where: short stacking energy: -143.113 Base-Backbone interact. energy: 0.902 local terms energy: -187.058505 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -49.831 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -28.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -309.993916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.993916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.993916 (E_RNA) where: Base-Base interactions energy: -173.872 where: short stacking energy: -111.779 Base-Backbone interact. energy: 0.724 local terms energy: -136.846262 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -4.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -260.468638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.468638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.468638 (E_RNA) where: Base-Base interactions energy: -118.058 where: short stacking energy: -73.581 Base-Backbone interact. energy: -1.434 local terms energy: -140.977112 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -200.839025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.839025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.839025 (E_RNA) where: Base-Base interactions energy: -71.570 where: short stacking energy: -70.195 Base-Backbone interact. energy: 2.185 local terms energy: -131.453609 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -2.410 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: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -729.915057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.915057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.915057 (E_RNA) where: Base-Base interactions energy: -495.054 where: short stacking energy: -206.976 Base-Backbone interact. energy: -0.455 local terms energy: -234.405776 where: bonds (distance) C4'-P energy: -49.543 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -57.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -687.849634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.849634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.849634 (E_RNA) where: Base-Base interactions energy: -459.283 where: short stacking energy: -214.030 Base-Backbone interact. energy: -1.589 local terms energy: -226.977510 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -60.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -651.455748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.455748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.455748 (E_RNA) where: Base-Base interactions energy: -431.588 where: short stacking energy: -204.856 Base-Backbone interact. energy: -2.179 local terms energy: -217.689172 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -56.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -630.352527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.352527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.352527 (E_RNA) where: Base-Base interactions energy: -407.326 where: short stacking energy: -188.539 Base-Backbone interact. energy: -3.250 local terms energy: -219.776543 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -460.539224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.539224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.539224 (E_RNA) where: Base-Base interactions energy: -276.270 where: short stacking energy: -134.298 Base-Backbone interact. energy: 0.162 local terms energy: -184.431858 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -29.600 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: 115 Temperature: 1.150000 Total energy: -537.437255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.437255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.437255 (E_RNA) where: Base-Base interactions energy: -339.084 where: short stacking energy: -171.866 Base-Backbone interact. energy: -1.402 local terms energy: -196.951306 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -533.995700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.995700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.995700 (E_RNA) where: Base-Base interactions energy: -343.595 where: short stacking energy: -182.222 Base-Backbone interact. energy: -0.047 local terms energy: -190.353557 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -286.980987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.980987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.980987 (E_RNA) where: Base-Base interactions energy: -135.383 where: short stacking energy: -94.681 Base-Backbone interact. energy: 1.345 local terms energy: -152.943433 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -8.118 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: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -307.710208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.710208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.710208 (E_RNA) where: Base-Base interactions energy: -160.203 where: short stacking energy: -80.432 Base-Backbone interact. energy: 0.315 local terms energy: -147.822144 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -193.983095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.983095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.983095 (E_RNA) where: Base-Base interactions energy: -86.463 where: short stacking energy: -69.137 Base-Backbone interact. energy: -1.156 local terms energy: -106.363848 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: 16.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -737.599606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.599606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.599606 (E_RNA) where: Base-Base interactions energy: -504.958 where: short stacking energy: -203.022 Base-Backbone interact. energy: -2.100 local terms energy: -230.542161 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -54.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -670.612078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.612078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.612078 (E_RNA) where: Base-Base interactions energy: -466.391 where: short stacking energy: -198.110 Base-Backbone interact. energy: -1.233 local terms energy: -202.987724 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -55.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -646.111046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.111046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.111046 (E_RNA) where: Base-Base interactions energy: -422.741 where: short stacking energy: -213.384 Base-Backbone interact. energy: 0.181 local terms energy: -223.550177 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -31.086 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: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -614.734715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.734715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.734715 (E_RNA) where: Base-Base interactions energy: -404.985 where: short stacking energy: -194.166 Base-Backbone interact. energy: -1.510 local terms energy: -208.239852 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -55.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -531.114188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.114188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.114188 (E_RNA) where: Base-Base interactions energy: -336.234 where: short stacking energy: -163.570 Base-Backbone interact. energy: -1.034 local terms energy: -193.846319 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -479.019840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.019840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.019840 (E_RNA) where: Base-Base interactions energy: -299.783 where: short stacking energy: -136.458 Base-Backbone interact. energy: -2.634 local terms energy: -176.603311 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -520.013214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.013214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.013214 (E_RNA) where: Base-Base interactions energy: -327.340 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.186 local terms energy: -192.486880 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -45.134 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: 116 Temperature: 1.250000 Total energy: -266.365151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.365151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.365151 (E_RNA) where: Base-Base interactions energy: -126.223 where: short stacking energy: -64.531 Base-Backbone interact. energy: -1.434 local terms energy: -138.707357 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -3.517 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: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -304.267808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.267808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.267808 (E_RNA) where: Base-Base interactions energy: -178.818 where: short stacking energy: -103.440 Base-Backbone interact. energy: 4.054 local terms energy: -129.503573 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -15.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -227.192508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.192508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.192508 (E_RNA) where: Base-Base interactions energy: -99.163 where: short stacking energy: -97.194 Base-Backbone interact. energy: -0.277 local terms energy: -127.752618 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -13.206 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: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -735.218867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.218867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.218867 (E_RNA) where: Base-Base interactions energy: -499.230 where: short stacking energy: -234.550 Base-Backbone interact. energy: -2.248 local terms energy: -233.740568 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -62.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -684.142226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.142226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.142226 (E_RNA) where: Base-Base interactions energy: -462.731 where: short stacking energy: -227.687 Base-Backbone interact. energy: -0.543 local terms energy: -220.867429 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -64.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -675.690388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.690388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.690388 (E_RNA) where: Base-Base interactions energy: -463.664 where: short stacking energy: -198.837 Base-Backbone interact. energy: 0.163 local terms energy: -212.189128 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -632.103144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.103144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.103144 (E_RNA) where: Base-Base interactions energy: -405.347 where: short stacking energy: -186.006 Base-Backbone interact. energy: -0.398 local terms energy: -226.358316 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -54.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -563.235230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.235230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.235230 (E_RNA) where: Base-Base interactions energy: -358.526 where: short stacking energy: -190.462 Base-Backbone interact. energy: -0.840 local terms energy: -203.869297 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -49.792 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: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -558.375331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.375331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.375331 (E_RNA) where: Base-Base interactions energy: -356.836 where: short stacking energy: -181.350 Base-Backbone interact. energy: -2.326 local terms energy: -199.212633 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -59.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -470.632603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.632603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.632603 (E_RNA) where: Base-Base interactions energy: -276.887 where: short stacking energy: -152.923 Base-Backbone interact. energy: -0.389 local terms energy: -193.356788 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -45.125 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: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -311.720807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.720807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.720807 (E_RNA) where: Base-Base interactions energy: -163.879 where: short stacking energy: -94.553 Base-Backbone interact. energy: -0.308 local terms energy: -147.534281 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -12.202 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: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -272.636360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.636360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.636360 (E_RNA) where: Base-Base interactions energy: -128.499 where: short stacking energy: -74.201 Base-Backbone interact. energy: 2.485 local terms energy: -146.621994 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -3.744 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: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -207.679752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.679752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.679752 (E_RNA) where: Base-Base interactions energy: -68.987 where: short stacking energy: -67.719 Base-Backbone interact. energy: -0.697 local terms energy: -137.995670 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -724.606452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.606452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.606452 (E_RNA) where: Base-Base interactions energy: -506.772 where: short stacking energy: -233.324 Base-Backbone interact. energy: -3.104 local terms energy: -214.730430 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -59.187 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: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -688.791444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.791444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.791444 (E_RNA) where: Base-Base interactions energy: -462.379 where: short stacking energy: -221.559 Base-Backbone interact. energy: -2.411 local terms energy: -224.001567 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -65.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -643.002413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.002413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.002413 (E_RNA) where: Base-Base interactions energy: -421.174 where: short stacking energy: -192.291 Base-Backbone interact. energy: -2.012 local terms energy: -219.816823 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -54.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -648.441464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.441464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.441464 (E_RNA) where: Base-Base interactions energy: -424.075 where: short stacking energy: -195.726 Base-Backbone interact. energy: -2.151 local terms energy: -222.215433 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -571.663558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.663558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.663558 (E_RNA) where: Base-Base interactions energy: -363.991 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.475 local terms energy: -207.197240 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -50.826 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -39.252 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -520.166052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.166052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.166052 (E_RNA) where: Base-Base interactions energy: -337.280 where: short stacking energy: -187.173 Base-Backbone interact. energy: -0.805 local terms energy: -182.081214 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -458.121781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.121781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.121781 (E_RNA) where: Base-Base interactions energy: -295.686 where: short stacking energy: -137.327 Base-Backbone interact. energy: -0.646 local terms energy: -161.789874 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -320.189408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.189408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.189408 (E_RNA) where: Base-Base interactions energy: -172.348 where: short stacking energy: -108.261 Base-Backbone interact. energy: 0.601 local terms energy: -148.442451 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -14.626 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: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -223.914946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.914946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.914946 (E_RNA) where: Base-Base interactions energy: -82.949 where: short stacking energy: -67.613 Base-Backbone interact. energy: -1.906 local terms energy: -139.060118 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: 8.577 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: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -202.560546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.560546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.560546 (E_RNA) where: Base-Base interactions energy: -80.722 where: short stacking energy: -63.208 Base-Backbone interact. energy: -0.533 local terms energy: -121.305217 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: 5.512 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: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -737.062002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.062002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.062002 (E_RNA) where: Base-Base interactions energy: -505.083 where: short stacking energy: -215.367 Base-Backbone interact. energy: -3.731 local terms energy: -228.247420 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -61.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -693.219918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.219918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.219918 (E_RNA) where: Base-Base interactions energy: -467.982 where: short stacking energy: -224.838 Base-Backbone interact. energy: -2.461 local terms energy: -222.777220 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -56.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -628.035205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.035205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.035205 (E_RNA) where: Base-Base interactions energy: -418.913 where: short stacking energy: -204.649 Base-Backbone interact. energy: -0.643 local terms energy: -208.478806 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -54.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -669.019649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.019649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.019649 (E_RNA) where: Base-Base interactions energy: -452.669 where: short stacking energy: -209.199 Base-Backbone interact. energy: -1.145 local terms energy: -215.205713 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -53.977 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: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -575.452662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.452662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.452662 (E_RNA) where: Base-Base interactions energy: -360.368 where: short stacking energy: -177.411 Base-Backbone interact. energy: -0.626 local terms energy: -214.459058 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -512.511004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.511004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.511004 (E_RNA) where: Base-Base interactions energy: -328.258 where: short stacking energy: -161.087 Base-Backbone interact. energy: -1.181 local terms energy: -183.072013 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -486.345293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.345293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.345293 (E_RNA) where: Base-Base interactions energy: -319.324 where: short stacking energy: -162.225 Base-Backbone interact. energy: 2.376 local terms energy: -169.397456 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -38.377 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: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -289.644598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.644598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.644598 (E_RNA) where: Base-Base interactions energy: -140.363 where: short stacking energy: -87.963 Base-Backbone interact. energy: -1.158 local terms energy: -148.122931 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -13.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -293.764491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.764491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.764491 (E_RNA) where: Base-Base interactions energy: -144.983 where: short stacking energy: -78.169 Base-Backbone interact. energy: -0.353 local terms energy: -148.428645 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -5.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -204.754226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.754226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.754226 (E_RNA) where: Base-Base interactions energy: -95.490 where: short stacking energy: -77.870 Base-Backbone interact. energy: 0.861 local terms energy: -110.125384 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: 2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -703.214297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.214297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.214297 (E_RNA) where: Base-Base interactions energy: -467.406 where: short stacking energy: -208.744 Base-Backbone interact. energy: -1.719 local terms energy: -234.088882 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -63.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -727.178687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.178687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.178687 (E_RNA) where: Base-Base interactions energy: -491.124 where: short stacking energy: -233.707 Base-Backbone interact. energy: -0.242 local terms energy: -235.812937 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -27.395 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: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -691.451915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.451915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.451915 (E_RNA) where: Base-Base interactions energy: -468.932 where: short stacking energy: -208.208 Base-Backbone interact. energy: 0.047 local terms energy: -222.566419 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -60.486 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: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -627.619514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.619514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.619514 (E_RNA) where: Base-Base interactions energy: -415.784 where: short stacking energy: -193.073 Base-Backbone interact. energy: 0.331 local terms energy: -212.166519 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -548.808347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.808347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.808347 (E_RNA) where: Base-Base interactions energy: -357.891 where: short stacking energy: -179.383 Base-Backbone interact. energy: -0.979 local terms energy: -189.938149 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -534.919895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.919895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.919895 (E_RNA) where: Base-Base interactions energy: -343.318 where: short stacking energy: -172.353 Base-Backbone interact. energy: -1.256 local terms energy: -190.345873 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -464.884660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.884660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.884660 (E_RNA) where: Base-Base interactions energy: -299.121 where: short stacking energy: -144.935 Base-Backbone interact. energy: -1.102 local terms energy: -164.661889 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -313.536238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.536238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.536238 (E_RNA) where: Base-Base interactions energy: -161.583 where: short stacking energy: -91.307 Base-Backbone interact. energy: -0.572 local terms energy: -151.380322 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -14.576 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: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -330.166738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.166738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.166738 (E_RNA) where: Base-Base interactions energy: -186.422 where: short stacking energy: -121.393 Base-Backbone interact. energy: -0.350 local terms energy: -143.394719 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -15.054 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: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -199.375194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.375194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.375194 (E_RNA) where: Base-Base interactions energy: -76.709 where: short stacking energy: -66.615 Base-Backbone interact. energy: -1.955 local terms energy: -120.710393 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: 3.055 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: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -693.300593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.300593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.300593 (E_RNA) where: Base-Base interactions energy: -459.286 where: short stacking energy: -208.073 Base-Backbone interact. energy: -1.925 local terms energy: -232.089697 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -698.553065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.553065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.553065 (E_RNA) where: Base-Base interactions energy: -454.542 where: short stacking energy: -216.388 Base-Backbone interact. energy: -1.604 local terms energy: -242.406684 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -66.565 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: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -688.633751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.633751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.633751 (E_RNA) where: Base-Base interactions energy: -458.579 where: short stacking energy: -214.977 Base-Backbone interact. energy: -1.850 local terms energy: -228.205253 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -64.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -631.365180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.365180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.365180 (E_RNA) where: Base-Base interactions energy: -428.959 where: short stacking energy: -204.818 Base-Backbone interact. energy: 0.990 local terms energy: -203.395723 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -571.437572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.437572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.437572 (E_RNA) where: Base-Base interactions energy: -356.023 where: short stacking energy: -178.301 Base-Backbone interact. energy: -0.803 local terms energy: -214.611741 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -540.170353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.170353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.170353 (E_RNA) where: Base-Base interactions energy: -335.280 where: short stacking energy: -160.211 Base-Backbone interact. energy: -1.135 local terms energy: -203.754929 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -37.349 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: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -475.392072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.392072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.392072 (E_RNA) where: Base-Base interactions energy: -321.506 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.502 local terms energy: -153.384325 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -33.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -291.454899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.454899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.454899 (E_RNA) where: Base-Base interactions energy: -155.360 where: short stacking energy: -86.213 Base-Backbone interact. energy: -1.539 local terms energy: -134.556636 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -4.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -298.513737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.513737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.513737 (E_RNA) where: Base-Base interactions energy: -158.376 where: short stacking energy: -105.763 Base-Backbone interact. energy: 1.500 local terms energy: -141.637844 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -6.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -227.105067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.105067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.105067 (E_RNA) where: Base-Base interactions energy: -84.714 where: short stacking energy: -58.084 Base-Backbone interact. energy: -0.051 local terms energy: -142.340302 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: 1.280 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: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -708.332147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.332147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.332147 (E_RNA) where: Base-Base interactions energy: -461.444 where: short stacking energy: -204.862 Base-Backbone interact. energy: -2.163 local terms energy: -244.725491 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -65.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -674.178607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.178607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.178607 (E_RNA) where: Base-Base interactions energy: -452.329 where: short stacking energy: -197.435 Base-Backbone interact. energy: -1.950 local terms energy: -219.900089 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -693.782117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.782117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.782117 (E_RNA) where: Base-Base interactions energy: -461.868 where: short stacking energy: -217.514 Base-Backbone interact. energy: 4.514 local terms energy: -236.428313 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -50.408 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -57.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -627.940062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.940062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.940062 (E_RNA) where: Base-Base interactions energy: -402.936 where: short stacking energy: -193.965 Base-Backbone interact. energy: -0.291 local terms energy: -224.713380 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -59.625 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: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -594.779748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.779748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.779748 (E_RNA) where: Base-Base interactions energy: -372.822 where: short stacking energy: -189.326 Base-Backbone interact. energy: -0.729 local terms energy: -221.228638 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -55.354 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: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -524.865885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.865885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.865885 (E_RNA) where: Base-Base interactions energy: -326.390 where: short stacking energy: -158.978 Base-Backbone interact. energy: -0.235 local terms energy: -198.240591 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -39.336 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: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -444.563577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.563577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.563577 (E_RNA) where: Base-Base interactions energy: -271.746 where: short stacking energy: -141.181 Base-Backbone interact. energy: -1.268 local terms energy: -171.550045 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -26.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -292.199324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.199324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.199324 (E_RNA) where: Base-Base interactions energy: -145.281 where: short stacking energy: -86.408 Base-Backbone interact. energy: -0.445 local terms energy: -146.473365 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -8.096 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: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -291.967196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.967196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.967196 (E_RNA) where: Base-Base interactions energy: -147.379 where: short stacking energy: -96.486 Base-Backbone interact. energy: 1.318 local terms energy: -145.906317 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -10.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -193.896685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.896685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.896685 (E_RNA) where: Base-Base interactions energy: -62.269 where: short stacking energy: -59.154 Base-Backbone interact. energy: -0.762 local terms energy: -130.865757 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: 6.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -719.827012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.827012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.827012 (E_RNA) where: Base-Base interactions energy: -467.980 where: short stacking energy: -218.847 Base-Backbone interact. energy: -0.769 local terms energy: -251.077854 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -65.576 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: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -709.427409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.427409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.427409 (E_RNA) where: Base-Base interactions energy: -475.619 where: short stacking energy: -222.476 Base-Backbone interact. energy: -0.830 local terms energy: -232.978354 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -62.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -680.983140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.983140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.983140 (E_RNA) where: Base-Base interactions energy: -469.477 where: short stacking energy: -209.864 Base-Backbone interact. energy: -0.968 local terms energy: -210.538819 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -622.481447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.481447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.481447 (E_RNA) where: Base-Base interactions energy: -395.390 where: short stacking energy: -192.830 Base-Backbone interact. energy: -0.353 local terms energy: -226.737607 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -57.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -572.807599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.807599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.807599 (E_RNA) where: Base-Base interactions energy: -360.515 where: short stacking energy: -180.344 Base-Backbone interact. energy: -1.376 local terms energy: -210.916438 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -55.214 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: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -523.273898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.273898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.273898 (E_RNA) where: Base-Base interactions energy: -326.259 where: short stacking energy: -161.309 Base-Backbone interact. energy: -0.924 local terms energy: -196.090650 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -408.985362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.985362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.985362 (E_RNA) where: Base-Base interactions energy: -258.233 where: short stacking energy: -113.569 Base-Backbone interact. energy: -0.094 local terms energy: -150.658595 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -20.860 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: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -315.710949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.710949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.710949 (E_RNA) where: Base-Base interactions energy: -150.610 where: short stacking energy: -114.444 Base-Backbone interact. energy: -0.451 local terms energy: -164.649438 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -294.333738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.333738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.333738 (E_RNA) where: Base-Base interactions energy: -153.136 where: short stacking energy: -104.730 Base-Backbone interact. energy: -3.149 local terms energy: -138.048741 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -199.601672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.601672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.601672 (E_RNA) where: Base-Base interactions energy: -78.762 where: short stacking energy: -56.605 Base-Backbone interact. energy: 0.827 local terms energy: -121.666990 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: 5.108 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: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -724.299312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.299312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.299312 (E_RNA) where: Base-Base interactions energy: -477.780 where: short stacking energy: -219.678 Base-Backbone interact. energy: 0.647 local terms energy: -247.165553 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -65.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -705.704061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.704061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.704061 (E_RNA) where: Base-Base interactions energy: -482.860 where: short stacking energy: -211.158 Base-Backbone interact. energy: -1.942 local terms energy: -220.902186 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -57.710 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: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -641.314220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.314220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.314220 (E_RNA) where: Base-Base interactions energy: -422.137 where: short stacking energy: -179.358 Base-Backbone interact. energy: -1.797 local terms energy: -217.379939 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -43.804 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: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -612.624146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.624146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.624146 (E_RNA) where: Base-Base interactions energy: -398.564 where: short stacking energy: -193.528 Base-Backbone interact. energy: -0.951 local terms energy: -213.109176 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -58.761 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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -542.345255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.345255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.345255 (E_RNA) where: Base-Base interactions energy: -341.147 where: short stacking energy: -172.119 Base-Backbone interact. energy: -0.370 local terms energy: -200.828100 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -534.959430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.959430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.959430 (E_RNA) where: Base-Base interactions energy: -331.942 where: short stacking energy: -170.441 Base-Backbone interact. energy: -0.945 local terms energy: -202.072653 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -387.338362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.338362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.338362 (E_RNA) where: Base-Base interactions energy: -237.873 where: short stacking energy: -124.890 Base-Backbone interact. energy: 6.032 local terms energy: -155.497443 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -319.858139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.858139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.858139 (E_RNA) where: Base-Base interactions energy: -161.645 where: short stacking energy: -115.296 Base-Backbone interact. energy: -0.604 local terms energy: -157.608870 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -21.401 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: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -231.577502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.577502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.577502 (E_RNA) where: Base-Base interactions energy: -96.681 where: short stacking energy: -70.381 Base-Backbone interact. energy: -0.868 local terms energy: -134.028463 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -1.276 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: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -253.183992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.183992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.183992 (E_RNA) where: Base-Base interactions energy: -126.161 where: short stacking energy: -85.204 Base-Backbone interact. energy: -2.482 local terms energy: -124.540511 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -2.260 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: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -711.420680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.420680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.420680 (E_RNA) where: Base-Base interactions energy: -477.775 where: short stacking energy: -224.237 Base-Backbone interact. energy: 0.589 local terms energy: -234.234963 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -68.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -713.969730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.969730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.969730 (E_RNA) where: Base-Base interactions energy: -492.940 where: short stacking energy: -232.911 Base-Backbone interact. energy: -2.247 local terms energy: -218.782455 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -60.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -704.180119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.180119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.180119 (E_RNA) where: Base-Base interactions energy: -467.421 where: short stacking energy: -218.322 Base-Backbone interact. energy: -2.153 local terms energy: -234.605846 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -60.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -579.557183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.557183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.557183 (E_RNA) where: Base-Base interactions energy: -366.664 where: short stacking energy: -185.313 Base-Backbone interact. energy: -1.273 local terms energy: -211.620487 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -59.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -596.758495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.758495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.758495 (E_RNA) where: Base-Base interactions energy: -378.819 where: short stacking energy: -170.428 Base-Backbone interact. energy: 0.505 local terms energy: -218.444131 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -46.921 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: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -563.422127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.422127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.422127 (E_RNA) where: Base-Base interactions energy: -346.956 where: short stacking energy: -195.696 Base-Backbone interact. energy: -0.828 local terms energy: -215.638054 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -55.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -394.156654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.156654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.156654 (E_RNA) where: Base-Base interactions energy: -242.988 where: short stacking energy: -112.138 Base-Backbone interact. energy: -0.010 local terms energy: -151.159586 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -14.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -289.024641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.024641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.024641 (E_RNA) where: Base-Base interactions energy: -140.688 where: short stacking energy: -83.369 Base-Backbone interact. energy: -1.738 local terms energy: -146.598922 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -9.554 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: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -211.549261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.549261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.549261 (E_RNA) where: Base-Base interactions energy: -76.036 where: short stacking energy: -64.101 Base-Backbone interact. energy: -0.008 local terms energy: -135.505252 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -3.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -250.479563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.479563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.479563 (E_RNA) where: Base-Base interactions energy: -112.387 where: short stacking energy: -70.895 Base-Backbone interact. energy: 1.589 local terms energy: -139.681545 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -760.651603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.651603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.651603 (E_RNA) where: Base-Base interactions energy: -514.963 where: short stacking energy: -227.923 Base-Backbone interact. energy: -1.304 local terms energy: -244.385078 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -62.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -683.296985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.296985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.296985 (E_RNA) where: Base-Base interactions energy: -459.188 where: short stacking energy: -215.674 Base-Backbone interact. energy: -0.556 local terms energy: -223.553336 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -46.269 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -63.080 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: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -683.172290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.172290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.172290 (E_RNA) where: Base-Base interactions energy: -460.172 where: short stacking energy: -192.080 Base-Backbone interact. energy: -1.955 local terms energy: -221.045531 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -40.988 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -587.335459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.335459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.335459 (E_RNA) where: Base-Base interactions energy: -375.825 where: short stacking energy: -193.985 Base-Backbone interact. energy: -0.704 local terms energy: -210.806678 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -598.992761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.992761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.992761 (E_RNA) where: Base-Base interactions energy: -401.189 where: short stacking energy: -181.667 Base-Backbone interact. energy: -0.073 local terms energy: -197.731619 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -553.787959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.787959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.787959 (E_RNA) where: Base-Base interactions energy: -356.174 where: short stacking energy: -180.854 Base-Backbone interact. energy: -0.193 local terms energy: -197.420976 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -418.900574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.900574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.900574 (E_RNA) where: Base-Base interactions energy: -239.727 where: short stacking energy: -115.212 Base-Backbone interact. energy: 0.531 local terms energy: -179.705059 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -23.439 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: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -332.283560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.283560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.283560 (E_RNA) where: Base-Base interactions energy: -201.387 where: short stacking energy: -121.631 Base-Backbone interact. energy: -0.603 local terms energy: -130.293182 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -8.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -283.712719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.712719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.712719 (E_RNA) where: Base-Base interactions energy: -142.586 where: short stacking energy: -86.917 Base-Backbone interact. energy: 0.560 local terms energy: -141.687309 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -6.059 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: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -217.506598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.506598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.506598 (E_RNA) where: Base-Base interactions energy: -72.564 where: short stacking energy: -70.100 Base-Backbone interact. energy: -0.528 local terms energy: -144.414418 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -4.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -775.996474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.996474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.996474 (E_RNA) where: Base-Base interactions energy: -523.599 where: short stacking energy: -238.883 Base-Backbone interact. energy: -1.486 local terms energy: -250.910718 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -55.368 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -65.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -714.080124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.080124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.080124 (E_RNA) where: Base-Base interactions energy: -480.036 where: short stacking energy: -226.562 Base-Backbone interact. energy: -2.559 local terms energy: -231.485329 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -50.427 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -61.861 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: 127 Temperature: 1.000000 Total energy: -682.840744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.840744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.840744 (E_RNA) where: Base-Base interactions energy: -450.765 where: short stacking energy: -214.395 Base-Backbone interact. energy: -0.676 local terms energy: -231.399956 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -65.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -612.224931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.224931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.224931 (E_RNA) where: Base-Base interactions energy: -404.676 where: short stacking energy: -174.356 Base-Backbone interact. energy: -0.936 local terms energy: -206.613167 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -560.836690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.836690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.836690 (E_RNA) where: Base-Base interactions energy: -349.919 where: short stacking energy: -169.412 Base-Backbone interact. energy: -0.251 local terms energy: -210.667301 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -545.448117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.448117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.448117 (E_RNA) where: Base-Base interactions energy: -335.928 where: short stacking energy: -173.524 Base-Backbone interact. energy: -0.515 local terms energy: -209.005455 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -51.422 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: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -401.207522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.207522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.207522 (E_RNA) where: Base-Base interactions energy: -251.437 where: short stacking energy: -136.562 Base-Backbone interact. energy: -1.148 local terms energy: -148.623169 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -266.923292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.923292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.923292 (E_RNA) where: Base-Base interactions energy: -113.859 where: short stacking energy: -65.762 Base-Backbone interact. energy: -0.505 local terms energy: -152.559120 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -5.968 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: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -303.610011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.610011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.610011 (E_RNA) where: Base-Base interactions energy: -137.756 where: short stacking energy: -88.241 Base-Backbone interact. energy: -0.732 local terms energy: -165.122096 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -9.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -215.748359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.748359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.748359 (E_RNA) where: Base-Base interactions energy: -95.856 where: short stacking energy: -78.765 Base-Backbone interact. energy: -0.315 local terms energy: -119.577381 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: 3.918 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: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -770.680349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.680349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.680349 (E_RNA) where: Base-Base interactions energy: -521.471 where: short stacking energy: -236.432 Base-Backbone interact. energy: 0.556 local terms energy: -249.765034 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -52.335 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -66.750 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: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -680.264516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.264516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.264516 (E_RNA) where: Base-Base interactions energy: -451.693 where: short stacking energy: -210.360 Base-Backbone interact. energy: 0.524 local terms energy: -229.095736 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -54.366 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: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -690.869156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.869156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.869156 (E_RNA) where: Base-Base interactions energy: -457.200 where: short stacking energy: -214.010 Base-Backbone interact. energy: -1.971 local terms energy: -231.698855 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -67.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -638.734693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.734693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.734693 (E_RNA) where: Base-Base interactions energy: -417.926 where: short stacking energy: -194.131 Base-Backbone interact. energy: -1.412 local terms energy: -219.397144 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -575.314728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.314728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.314728 (E_RNA) where: Base-Base interactions energy: -353.790 where: short stacking energy: -168.249 Base-Backbone interact. energy: -2.976 local terms energy: -218.548430 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -549.101609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.101609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.101609 (E_RNA) where: Base-Base interactions energy: -348.247 where: short stacking energy: -175.111 Base-Backbone interact. energy: -0.825 local terms energy: -200.029169 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -406.807699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.807699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.807699 (E_RNA) where: Base-Base interactions energy: -256.977 where: short stacking energy: -121.277 Base-Backbone interact. energy: 8.160 local terms energy: -157.990196 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -22.567 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: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -310.420780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.420780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.420780 (E_RNA) where: Base-Base interactions energy: -164.779 where: short stacking energy: -85.648 Base-Backbone interact. energy: -0.705 local terms energy: -144.936077 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -2.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -319.718424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.718424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.718424 (E_RNA) where: Base-Base interactions energy: -155.074 where: short stacking energy: -96.340 Base-Backbone interact. energy: -1.628 local terms energy: -163.016648 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -204.629167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.629167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.629167 (E_RNA) where: Base-Base interactions energy: -83.494 where: short stacking energy: -65.818 Base-Backbone interact. energy: 0.429 local terms energy: -121.564179 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: 2.244 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: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -780.528841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.528841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.528841 (E_RNA) where: Base-Base interactions energy: -533.559 where: short stacking energy: -238.508 Base-Backbone interact. energy: -1.970 local terms energy: -245.000146 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -71.161 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: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -694.184658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.184658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.184658 (E_RNA) where: Base-Base interactions energy: -464.070 where: short stacking energy: -220.932 Base-Backbone interact. energy: 1.806 local terms energy: -231.920991 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -41.613 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: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -664.406190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.406190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.406190 (E_RNA) where: Base-Base interactions energy: -450.475 where: short stacking energy: -195.210 Base-Backbone interact. energy: -2.505 local terms energy: -211.426134 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -30.976 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: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -616.093605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.093605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.093605 (E_RNA) where: Base-Base interactions energy: -416.266 where: short stacking energy: -185.585 Base-Backbone interact. energy: -1.224 local terms energy: -198.604059 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -536.014643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.014643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.014643 (E_RNA) where: Base-Base interactions energy: -331.167 where: short stacking energy: -166.288 Base-Backbone interact. energy: -0.423 local terms energy: -204.424573 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -537.841965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.841965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.841965 (E_RNA) where: Base-Base interactions energy: -347.396 where: short stacking energy: -170.420 Base-Backbone interact. energy: -1.046 local terms energy: -189.399874 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -413.016003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.016003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.016003 (E_RNA) where: Base-Base interactions energy: -226.443 where: short stacking energy: -121.265 Base-Backbone interact. energy: -1.244 local terms energy: -185.328461 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -376.455062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.455062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.455062 (E_RNA) where: Base-Base interactions energy: -240.453 where: short stacking energy: -101.997 Base-Backbone interact. energy: -1.891 local terms energy: -134.110665 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -10.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -284.330750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.330750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.330750 (E_RNA) where: Base-Base interactions energy: -136.393 where: short stacking energy: -76.801 Base-Backbone interact. energy: -0.985 local terms energy: -146.952996 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -9.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -206.838683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.838683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.838683 (E_RNA) where: Base-Base interactions energy: -73.243 where: short stacking energy: -70.348 Base-Backbone interact. energy: 1.052 local terms energy: -134.647991 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -3.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -783.304518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.304518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.304518 (E_RNA) where: Base-Base interactions energy: -531.093 where: short stacking energy: -241.690 Base-Backbone interact. energy: 0.979 local terms energy: -253.190152 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -38.890 tors. eta vs tors. theta energy: -70.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -700.205104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.205104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.205104 (E_RNA) where: Base-Base interactions energy: -456.471 where: short stacking energy: -219.625 Base-Backbone interact. energy: -0.531 local terms energy: -243.203542 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -38.908 tors. eta vs tors. theta energy: -64.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -688.071880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.071880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.071880 (E_RNA) where: Base-Base interactions energy: -458.027 where: short stacking energy: -194.434 Base-Backbone interact. energy: -2.304 local terms energy: -227.741420 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -57.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -619.633873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.633873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.633873 (E_RNA) where: Base-Base interactions energy: -414.760 where: short stacking energy: -191.108 Base-Backbone interact. energy: -1.531 local terms energy: -203.343022 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -44.130 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: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -548.192647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.192647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.192647 (E_RNA) where: Base-Base interactions energy: -347.563 where: short stacking energy: -170.334 Base-Backbone interact. energy: -1.404 local terms energy: -199.225155 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -23.068 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: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -533.394764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.394764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.394764 (E_RNA) where: Base-Base interactions energy: -335.298 where: short stacking energy: -168.395 Base-Backbone interact. energy: -1.265 local terms energy: -196.831586 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -31.572 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: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -495.123599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.123599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.123599 (E_RNA) where: Base-Base interactions energy: -308.219 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.188 local terms energy: -186.716664 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -26.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -369.017819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.017819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.017819 (E_RNA) where: Base-Base interactions energy: -219.139 where: short stacking energy: -101.422 Base-Backbone interact. energy: -1.540 local terms energy: -148.339602 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -17.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -304.887550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.887550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.887550 (E_RNA) where: Base-Base interactions energy: -157.146 where: short stacking energy: -91.786 Base-Backbone interact. energy: 4.308 local terms energy: -152.048787 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -10.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -199.109397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.109397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.109397 (E_RNA) where: Base-Base interactions energy: -70.805 where: short stacking energy: -66.730 Base-Backbone interact. energy: 0.123 local terms energy: -128.427511 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -2.533 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: 131 Temperature: 0.900000 Total energy: -769.651136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.651136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.651136 (E_RNA) where: Base-Base interactions energy: -519.660 where: short stacking energy: -243.848 Base-Backbone interact. energy: -1.731 local terms energy: -248.259845 where: bonds (distance) C4'-P energy: -51.037 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -41.291 tors. eta vs tors. theta energy: -64.227 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: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -678.781864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.781864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.781864 (E_RNA) where: Base-Base interactions energy: -467.013 where: short stacking energy: -213.481 Base-Backbone interact. energy: 2.015 local terms energy: -213.784091 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -647.501677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.501677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.501677 (E_RNA) where: Base-Base interactions energy: -415.936 where: short stacking energy: -205.715 Base-Backbone interact. energy: -1.691 local terms energy: -229.874924 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -59.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -597.701911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.701911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.701911 (E_RNA) where: Base-Base interactions energy: -377.570 where: short stacking energy: -199.634 Base-Backbone interact. energy: -0.650 local terms energy: -219.482396 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -55.546 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: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -623.998171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.998171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.998171 (E_RNA) where: Base-Base interactions energy: -403.748 where: short stacking energy: -184.715 Base-Backbone interact. energy: -1.749 local terms energy: -218.501539 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -52.150 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: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -497.713684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.713684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.713684 (E_RNA) where: Base-Base interactions energy: -310.543 where: short stacking energy: -167.920 Base-Backbone interact. energy: -0.789 local terms energy: -186.381339 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -42.216 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -476.230034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.230034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.230034 (E_RNA) where: Base-Base interactions energy: -286.358 where: short stacking energy: -138.416 Base-Backbone interact. energy: 4.859 local terms energy: -194.731173 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -353.036126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.036126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.036126 (E_RNA) where: Base-Base interactions energy: -210.771 where: short stacking energy: -110.061 Base-Backbone interact. energy: -0.247 local terms energy: -142.017405 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -19.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -308.632366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.632366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.632366 (E_RNA) where: Base-Base interactions energy: -156.049 where: short stacking energy: -93.280 Base-Backbone interact. energy: -0.556 local terms energy: -152.027514 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -49.081 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -12.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -213.043830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.043830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.043830 (E_RNA) where: Base-Base interactions energy: -93.115 where: short stacking energy: -52.648 Base-Backbone interact. energy: -0.409 local terms energy: -119.519461 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -0.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -760.165774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.165774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.165774 (E_RNA) where: Base-Base interactions energy: -513.131 where: short stacking energy: -224.081 Base-Backbone interact. energy: -1.677 local terms energy: -245.358462 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -62.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -714.977368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.977368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.977368 (E_RNA) where: Base-Base interactions energy: -476.412 where: short stacking energy: -212.763 Base-Backbone interact. energy: -3.464 local terms energy: -235.101508 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -62.177 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: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -663.979772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.979772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.979772 (E_RNA) where: Base-Base interactions energy: -443.936 where: short stacking energy: -209.212 Base-Backbone interact. energy: -3.798 local terms energy: -216.245315 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -57.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -567.997029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.997029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.997029 (E_RNA) where: Base-Base interactions energy: -360.420 where: short stacking energy: -180.152 Base-Backbone interact. energy: -0.715 local terms energy: -206.862442 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -605.732131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.732131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.732131 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -180.409 Base-Backbone interact. energy: -0.648 local terms energy: -197.121117 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -53.535 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: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -521.309902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.309902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.309902 (E_RNA) where: Base-Base interactions energy: -327.566 where: short stacking energy: -161.967 Base-Backbone interact. energy: 1.969 local terms energy: -195.712563 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -38.853 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: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -450.043206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.043206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.043206 (E_RNA) where: Base-Base interactions energy: -290.140 where: short stacking energy: -134.566 Base-Backbone interact. energy: -1.326 local terms energy: -158.576886 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -21.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -321.646817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.646817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.646817 (E_RNA) where: Base-Base interactions energy: -181.478 where: short stacking energy: -101.280 Base-Backbone interact. energy: 0.662 local terms energy: -140.830745 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -5.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -290.759326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.759326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.759326 (E_RNA) where: Base-Base interactions energy: -144.848 where: short stacking energy: -95.390 Base-Backbone interact. energy: -0.241 local terms energy: -145.670815 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -22.253 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: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -212.203953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.203953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.203953 (E_RNA) where: Base-Base interactions energy: -89.052 where: short stacking energy: -69.326 Base-Backbone interact. energy: -1.029 local terms energy: -122.123312 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: 3.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -776.812763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.812763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.812763 (E_RNA) where: Base-Base interactions energy: -529.345 where: short stacking energy: -226.797 Base-Backbone interact. energy: -2.375 local terms energy: -245.093220 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -51.109 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -63.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -714.778026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.778026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.778026 (E_RNA) where: Base-Base interactions energy: -482.698 where: short stacking energy: -218.370 Base-Backbone interact. energy: -1.077 local terms energy: -231.003020 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -60.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -644.338971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.338971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.338971 (E_RNA) where: Base-Base interactions energy: -424.390 where: short stacking energy: -197.540 Base-Backbone interact. energy: -3.815 local terms energy: -216.134145 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -50.014 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: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -650.759808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.759808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.759808 (E_RNA) where: Base-Base interactions energy: -420.386 where: short stacking energy: -195.954 Base-Backbone interact. energy: -2.969 local terms energy: -227.404882 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -58.538 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: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -544.121112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.121112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.121112 (E_RNA) where: Base-Base interactions energy: -345.693 where: short stacking energy: -177.496 Base-Backbone interact. energy: 0.363 local terms energy: -198.791244 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -495.927320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.927320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.927320 (E_RNA) where: Base-Base interactions energy: -306.931 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.694 local terms energy: -188.302367 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -38.734 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: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -505.410131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.410131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.410131 (E_RNA) where: Base-Base interactions energy: -311.832 where: short stacking energy: -114.924 Base-Backbone interact. energy: -1.255 local terms energy: -192.323111 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -30.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -324.616611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.616611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.616611 (E_RNA) where: Base-Base interactions energy: -156.978 where: short stacking energy: -89.681 Base-Backbone interact. energy: -0.787 local terms energy: -166.851583 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -373.756205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.756205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.756205 (E_RNA) where: Base-Base interactions energy: -223.942 where: short stacking energy: -105.239 Base-Backbone interact. energy: 2.969 local terms energy: -152.783131 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -212.071674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.071674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.071674 (E_RNA) where: Base-Base interactions energy: -95.388 where: short stacking energy: -87.742 Base-Backbone interact. energy: -1.269 local terms energy: -115.413831 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -3.696 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: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -722.313003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.313003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.313003 (E_RNA) where: Base-Base interactions energy: -490.385 where: short stacking energy: -218.145 Base-Backbone interact. energy: -4.390 local terms energy: -227.538320 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -53.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -759.875055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.875055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.875055 (E_RNA) where: Base-Base interactions energy: -530.145 where: short stacking energy: -236.959 Base-Backbone interact. energy: -1.659 local terms energy: -228.071613 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -30.197 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: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -653.673922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.673922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.673922 (E_RNA) where: Base-Base interactions energy: -433.557 where: short stacking energy: -204.466 Base-Backbone interact. energy: 0.490 local terms energy: -220.606734 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -57.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -613.896172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.896172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.896172 (E_RNA) where: Base-Base interactions energy: -402.096 where: short stacking energy: -177.756 Base-Backbone interact. energy: -1.609 local terms energy: -210.190657 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -582.608125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.608125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.608125 (E_RNA) where: Base-Base interactions energy: -359.390 where: short stacking energy: -191.329 Base-Backbone interact. energy: -1.152 local terms energy: -222.066608 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -57.949 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: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -511.917270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.917270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.917270 (E_RNA) where: Base-Base interactions energy: -330.178 where: short stacking energy: -152.382 Base-Backbone interact. energy: 4.135 local terms energy: -185.874680 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -450.448641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.448641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.448641 (E_RNA) where: Base-Base interactions energy: -279.726 where: short stacking energy: -129.432 Base-Backbone interact. energy: -0.406 local terms energy: -170.316849 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -27.716 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: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -317.904288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.904288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.904288 (E_RNA) where: Base-Base interactions energy: -154.548 where: short stacking energy: -92.634 Base-Backbone interact. energy: -0.061 local terms energy: -163.296045 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -5.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -337.401611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.401611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.401611 (E_RNA) where: Base-Base interactions energy: -186.943 where: short stacking energy: -92.944 Base-Backbone interact. energy: 2.590 local terms energy: -153.049214 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -4.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -201.861163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.861163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.861163 (E_RNA) where: Base-Base interactions energy: -81.485 where: short stacking energy: -70.938 Base-Backbone interact. energy: 5.260 local terms energy: -125.636738 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -4.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -714.607167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.607167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.607167 (E_RNA) where: Base-Base interactions energy: -482.735 where: short stacking energy: -205.183 Base-Backbone interact. energy: -2.172 local terms energy: -229.700812 where: bonds (distance) C4'-P energy: -49.314 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -58.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -749.272468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.272468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.272468 (E_RNA) where: Base-Base interactions energy: -511.487 where: short stacking energy: -211.833 Base-Backbone interact. energy: -1.988 local terms energy: -235.797350 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -65.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -665.126959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.126959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.126959 (E_RNA) where: Base-Base interactions energy: -435.881 where: short stacking energy: -203.027 Base-Backbone interact. energy: -1.252 local terms energy: -227.993818 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -64.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -612.727498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.727498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.727498 (E_RNA) where: Base-Base interactions energy: -408.852 where: short stacking energy: -187.688 Base-Backbone interact. energy: -2.712 local terms energy: -201.163270 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -545.657535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.657535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.657535 (E_RNA) where: Base-Base interactions energy: -337.289 where: short stacking energy: -173.814 Base-Backbone interact. energy: -1.919 local terms energy: -206.449256 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -42.174 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: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -504.559671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.559671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.559671 (E_RNA) where: Base-Base interactions energy: -308.659 where: short stacking energy: -153.897 Base-Backbone interact. energy: 0.553 local terms energy: -196.453755 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -53.080 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -436.508347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.508347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.508347 (E_RNA) where: Base-Base interactions energy: -258.686 where: short stacking energy: -131.323 Base-Backbone interact. energy: -1.215 local terms energy: -176.607637 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -344.677543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.677543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.677543 (E_RNA) where: Base-Base interactions energy: -200.254 where: short stacking energy: -112.096 Base-Backbone interact. energy: -0.556 local terms energy: -143.867611 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -18.229 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: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -301.720415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.720415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.720415 (E_RNA) where: Base-Base interactions energy: -166.477 where: short stacking energy: -80.189 Base-Backbone interact. energy: -2.772 local terms energy: -132.471784 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -5.394 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: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -243.655496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.655496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.655496 (E_RNA) where: Base-Base interactions energy: -125.392 where: short stacking energy: -77.097 Base-Backbone interact. energy: -1.059 local terms energy: -117.204340 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -3.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -785.660518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.660518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.660518 (E_RNA) where: Base-Base interactions energy: -537.827 where: short stacking energy: -248.032 Base-Backbone interact. energy: -3.173 local terms energy: -244.660324 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -65.634 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: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -707.873754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.873754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.873754 (E_RNA) where: Base-Base interactions energy: -480.305 where: short stacking energy: -208.563 Base-Backbone interact. energy: -1.268 local terms energy: -226.301064 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -55.507 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: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -633.812489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.812489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.812489 (E_RNA) where: Base-Base interactions energy: -432.503 where: short stacking energy: -189.399 Base-Backbone interact. energy: -0.410 local terms energy: -200.899679 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -648.093087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.093087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.093087 (E_RNA) where: Base-Base interactions energy: -418.512 where: short stacking energy: -206.326 Base-Backbone interact. energy: -0.245 local terms energy: -229.335460 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -64.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -572.688437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.688437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.688437 (E_RNA) where: Base-Base interactions energy: -374.370 where: short stacking energy: -180.335 Base-Backbone interact. energy: -1.578 local terms energy: -196.740641 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -512.215796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.215796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.215796 (E_RNA) where: Base-Base interactions energy: -319.898 where: short stacking energy: -159.831 Base-Backbone interact. energy: -0.015 local terms energy: -192.303248 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -453.980535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.980535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.980535 (E_RNA) where: Base-Base interactions energy: -294.713 where: short stacking energy: -132.262 Base-Backbone interact. energy: -0.460 local terms energy: -158.807354 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -403.076898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.076898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.076898 (E_RNA) where: Base-Base interactions energy: -222.595 where: short stacking energy: -120.877 Base-Backbone interact. energy: -1.818 local terms energy: -178.664209 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -302.872941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.872941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.872941 (E_RNA) where: Base-Base interactions energy: -147.380 where: short stacking energy: -83.524 Base-Backbone interact. energy: -0.546 local terms energy: -154.947049 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -10.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -261.024048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.024048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.024048 (E_RNA) where: Base-Base interactions energy: -138.448 where: short stacking energy: -73.609 Base-Backbone interact. energy: -0.644 local terms energy: -121.931340 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -7.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -759.947192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.947192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.947192 (E_RNA) where: Base-Base interactions energy: -519.960 where: short stacking energy: -246.554 Base-Backbone interact. energy: -0.795 local terms energy: -239.192371 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -57.462 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -68.227 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: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -734.962573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.962573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.962573 (E_RNA) where: Base-Base interactions energy: -511.896 where: short stacking energy: -215.216 Base-Backbone interact. energy: -2.984 local terms energy: -220.082681 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -56.922 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: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -655.374660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.374660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.374660 (E_RNA) where: Base-Base interactions energy: -443.703 where: short stacking energy: -186.887 Base-Backbone interact. energy: -1.018 local terms energy: -210.654134 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -615.207166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.207166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.207166 (E_RNA) where: Base-Base interactions energy: -400.066 where: short stacking energy: -210.199 Base-Backbone interact. energy: -0.717 local terms energy: -214.424320 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -53.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -633.240976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.240976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.240976 (E_RNA) where: Base-Base interactions energy: -413.735 where: short stacking energy: -200.880 Base-Backbone interact. energy: -0.280 local terms energy: -219.226422 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -41.448 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -534.519492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.519492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.519492 (E_RNA) where: Base-Base interactions energy: -330.526 where: short stacking energy: -179.643 Base-Backbone interact. energy: -1.313 local terms energy: -202.679963 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -445.429258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.429258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.429258 (E_RNA) where: Base-Base interactions energy: -271.417 where: short stacking energy: -129.808 Base-Backbone interact. energy: -1.280 local terms energy: -172.732118 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -25.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -398.785760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.785760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.785760 (E_RNA) where: Base-Base interactions energy: -246.502 where: short stacking energy: -121.529 Base-Backbone interact. energy: 2.238 local terms energy: -154.521839 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -18.065 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: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -296.082817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.082817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.082817 (E_RNA) where: Base-Base interactions energy: -141.975 where: short stacking energy: -86.413 Base-Backbone interact. energy: -2.270 local terms energy: -151.837145 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -5.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -215.303654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.303654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.303654 (E_RNA) where: Base-Base interactions energy: -86.818 where: short stacking energy: -69.793 Base-Backbone interact. energy: 0.669 local terms energy: -129.154882 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -0.952 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: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -779.676797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.676797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.676797 (E_RNA) where: Base-Base interactions energy: -517.062 where: short stacking energy: -243.521 Base-Backbone interact. energy: -1.085 local terms energy: -261.529749 where: bonds (distance) C4'-P energy: -50.260 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -41.879 tors. eta vs tors. theta energy: -69.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -716.973521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.973521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.973521 (E_RNA) where: Base-Base interactions energy: -492.163 where: short stacking energy: -217.618 Base-Backbone interact. energy: -1.167 local terms energy: -223.643756 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -53.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -670.111901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.111901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.111901 (E_RNA) where: Base-Base interactions energy: -474.725 where: short stacking energy: -188.294 Base-Backbone interact. energy: 1.132 local terms energy: -196.518713 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -49.953 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: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -626.679578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.679578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.679578 (E_RNA) where: Base-Base interactions energy: -408.894 where: short stacking energy: -209.416 Base-Backbone interact. energy: -1.709 local terms energy: -216.077004 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -57.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -651.262180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.262180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.262180 (E_RNA) where: Base-Base interactions energy: -414.925 where: short stacking energy: -193.647 Base-Backbone interact. energy: -0.038 local terms energy: -236.299433 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -58.090 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: 138 Temperature: 1.150000 Total energy: -541.656697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.656697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.656697 (E_RNA) where: Base-Base interactions energy: -350.909 where: short stacking energy: -165.273 Base-Backbone interact. energy: 3.297 local terms energy: -194.044873 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -36.268 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -479.094031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.094031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.094031 (E_RNA) where: Base-Base interactions energy: -301.029 where: short stacking energy: -154.994 Base-Backbone interact. energy: 0.901 local terms energy: -178.966083 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -29.690 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: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -384.548500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.548500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.548500 (E_RNA) where: Base-Base interactions energy: -239.276 where: short stacking energy: -125.477 Base-Backbone interact. energy: -1.734 local terms energy: -143.538011 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -17.653 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: 138 Temperature: 1.300000 Total energy: -259.329297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.329297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.329297 (E_RNA) where: Base-Base interactions energy: -128.353 where: short stacking energy: -73.248 Base-Backbone interact. energy: -0.563 local terms energy: -130.414173 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: 1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -207.927039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.927039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.927039 (E_RNA) where: Base-Base interactions energy: -79.448 where: short stacking energy: -66.373 Base-Backbone interact. energy: 1.676 local terms energy: -130.154547 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -3.974 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: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -759.297481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.297481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.297481 (E_RNA) where: Base-Base interactions energy: -511.464 where: short stacking energy: -221.600 Base-Backbone interact. energy: -1.936 local terms energy: -245.897793 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -64.939 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: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -707.514605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.514605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.514605 (E_RNA) where: Base-Base interactions energy: -485.813 where: short stacking energy: -213.139 Base-Backbone interact. energy: -1.841 local terms energy: -219.860866 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -59.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -705.441831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.441831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.441831 (E_RNA) where: Base-Base interactions energy: -482.326 where: short stacking energy: -199.873 Base-Backbone interact. energy: -0.665 local terms energy: -222.451016 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -58.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -593.824073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.824073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.824073 (E_RNA) where: Base-Base interactions energy: -375.703 where: short stacking energy: -196.970 Base-Backbone interact. energy: -1.707 local terms energy: -216.413631 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -57.327 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: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -640.269197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.269197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.269197 (E_RNA) where: Base-Base interactions energy: -420.452 where: short stacking energy: -180.192 Base-Backbone interact. energy: -2.009 local terms energy: -217.808066 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -453.075876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.075876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.075876 (E_RNA) where: Base-Base interactions energy: -280.134 where: short stacking energy: -134.059 Base-Backbone interact. energy: -1.184 local terms energy: -171.757653 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -27.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -493.305330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.305330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.305330 (E_RNA) where: Base-Base interactions energy: -298.753 where: short stacking energy: -146.540 Base-Backbone interact. energy: -0.496 local terms energy: -194.056250 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -29.374 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: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -358.749470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.749470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.749470 (E_RNA) where: Base-Base interactions energy: -197.221 where: short stacking energy: -117.296 Base-Backbone interact. energy: -0.648 local terms energy: -160.880443 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -19.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -288.432934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.432934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.432934 (E_RNA) where: Base-Base interactions energy: -147.599 where: short stacking energy: -89.209 Base-Backbone interact. energy: -0.129 local terms energy: -140.705381 where: bonds (distance) C4'-P energy: -50.016 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -21.180 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: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -197.981130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.981130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.981130 (E_RNA) where: Base-Base interactions energy: -79.546 where: short stacking energy: -64.337 Base-Backbone interact. energy: -0.694 local terms energy: -117.741802 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: 10.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -738.156383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.156383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.156383 (E_RNA) where: Base-Base interactions energy: -507.617 where: short stacking energy: -213.599 Base-Backbone interact. energy: -1.434 local terms energy: -229.105799 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -61.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -739.432544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.432544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.432544 (E_RNA) where: Base-Base interactions energy: -500.304 where: short stacking energy: -226.950 Base-Backbone interact. energy: 3.512 local terms energy: -242.641314 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -59.663 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -56.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -699.940560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.940560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.940560 (E_RNA) where: Base-Base interactions energy: -487.132 where: short stacking energy: -209.076 Base-Backbone interact. energy: -2.826 local terms energy: -209.983005 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -34.496 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: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -587.767600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.767600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.767600 (E_RNA) where: Base-Base interactions energy: -376.875 where: short stacking energy: -189.336 Base-Backbone interact. energy: 0.778 local terms energy: -211.670696 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -50.429 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: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -642.835106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.835106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.835106 (E_RNA) where: Base-Base interactions energy: -410.766 where: short stacking energy: -177.399 Base-Backbone interact. energy: -0.565 local terms energy: -231.503636 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -55.505 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -60.212 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: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -495.991384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.991384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.991384 (E_RNA) where: Base-Base interactions energy: -303.829 where: short stacking energy: -157.186 Base-Backbone interact. energy: -0.540 local terms energy: -191.622466 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -504.426959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.426959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.426959 (E_RNA) where: Base-Base interactions energy: -315.381 where: short stacking energy: -140.357 Base-Backbone interact. energy: -0.315 local terms energy: -188.730615 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -371.633152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.633152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.633152 (E_RNA) where: Base-Base interactions energy: -208.900 where: short stacking energy: -111.203 Base-Backbone interact. energy: 2.606 local terms energy: -165.338550 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -23.813 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: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -284.365025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.365025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.365025 (E_RNA) where: Base-Base interactions energy: -138.808 where: short stacking energy: -84.505 Base-Backbone interact. energy: -1.290 local terms energy: -144.267227 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -3.871 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: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -216.452482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.452482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.452482 (E_RNA) where: Base-Base interactions energy: -76.400 where: short stacking energy: -72.681 Base-Backbone interact. energy: 1.828 local terms energy: -141.880665 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -9.132 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: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -735.061504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.061504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.061504 (E_RNA) where: Base-Base interactions energy: -500.281 where: short stacking energy: -215.686 Base-Backbone interact. energy: -1.297 local terms energy: -233.482993 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -66.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -754.306862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.306862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.306862 (E_RNA) where: Base-Base interactions energy: -523.981 where: short stacking energy: -230.469 Base-Backbone interact. energy: -1.225 local terms energy: -229.100614 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -53.036 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -61.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -686.690514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.690514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.690514 (E_RNA) where: Base-Base interactions energy: -476.838 where: short stacking energy: -215.159 Base-Backbone interact. energy: -1.475 local terms energy: -208.377386 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -29.906 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: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -670.428989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.428989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.428989 (E_RNA) where: Base-Base interactions energy: -452.619 where: short stacking energy: -204.421 Base-Backbone interact. energy: -1.678 local terms energy: -216.132298 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -51.965 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -58.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -569.997538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.997538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.997538 (E_RNA) where: Base-Base interactions energy: -364.901 where: short stacking energy: -189.579 Base-Backbone interact. energy: -0.990 local terms energy: -204.106269 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -533.512979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.512979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.512979 (E_RNA) where: Base-Base interactions energy: -331.797 where: short stacking energy: -167.477 Base-Backbone interact. energy: -0.656 local terms energy: -201.059869 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -458.970217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.970217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.970217 (E_RNA) where: Base-Base interactions energy: -271.454 where: short stacking energy: -138.006 Base-Backbone interact. energy: -0.128 local terms energy: -187.387764 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -30.949 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: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -414.549391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.549391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.549391 (E_RNA) where: Base-Base interactions energy: -247.487 where: short stacking energy: -121.052 Base-Backbone interact. energy: -0.032 local terms energy: -167.030568 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -16.860 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: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -301.992405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.992405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.992405 (E_RNA) where: Base-Base interactions energy: -146.570 where: short stacking energy: -88.390 Base-Backbone interact. energy: 0.004 local terms energy: -155.426205 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -22.188 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: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -188.881762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.881762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.881762 (E_RNA) where: Base-Base interactions energy: -72.043 where: short stacking energy: -57.479 Base-Backbone interact. energy: -0.407 local terms energy: -116.431934 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: 3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -787.532037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.532037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.532037 (E_RNA) where: Base-Base interactions energy: -543.810 where: short stacking energy: -236.867 Base-Backbone interact. energy: 0.599 local terms energy: -244.320739 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -45.719 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -66.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -717.863331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.863331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.863331 (E_RNA) where: Base-Base interactions energy: -477.595 where: short stacking energy: -218.568 Base-Backbone interact. energy: 0.251 local terms energy: -240.519326 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -56.816 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: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -667.702418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.702418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.702418 (E_RNA) where: Base-Base interactions energy: -453.188 where: short stacking energy: -188.127 Base-Backbone interact. energy: -2.234 local terms energy: -212.280219 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -655.139831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.139831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.139831 (E_RNA) where: Base-Base interactions energy: -439.867 where: short stacking energy: -196.592 Base-Backbone interact. energy: -0.013 local terms energy: -215.259248 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -55.914 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: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -572.719821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.719821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.719821 (E_RNA) where: Base-Base interactions energy: -372.142 where: short stacking energy: -184.543 Base-Backbone interact. energy: 0.842 local terms energy: -201.420101 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -528.618971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.618971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.618971 (E_RNA) where: Base-Base interactions energy: -349.672 where: short stacking energy: -144.623 Base-Backbone interact. energy: -0.627 local terms energy: -178.319643 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -464.687596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.687596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.687596 (E_RNA) where: Base-Base interactions energy: -307.014 where: short stacking energy: -151.394 Base-Backbone interact. energy: -0.620 local terms energy: -157.053680 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -405.637008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.637008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.637008 (E_RNA) where: Base-Base interactions energy: -258.285 where: short stacking energy: -127.481 Base-Backbone interact. energy: -0.573 local terms energy: -146.778818 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -266.691571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.691571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.691571 (E_RNA) where: Base-Base interactions energy: -135.788 where: short stacking energy: -73.658 Base-Backbone interact. energy: 0.108 local terms energy: -131.011934 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -3.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -210.195626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.195626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.195626 (E_RNA) where: Base-Base interactions energy: -93.284 where: short stacking energy: -47.848 Base-Backbone interact. energy: -2.342 local terms energy: -114.569897 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: 7.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -774.267987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.267987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.267987 (E_RNA) where: Base-Base interactions energy: -532.485 where: short stacking energy: -237.931 Base-Backbone interact. energy: -2.892 local terms energy: -238.890999 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -69.274 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: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -734.915013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.915013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.915013 (E_RNA) where: Base-Base interactions energy: -502.716 where: short stacking energy: -226.020 Base-Backbone interact. energy: -2.466 local terms energy: -229.733081 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -60.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -671.546434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.546434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.546434 (E_RNA) where: Base-Base interactions energy: -459.686 where: short stacking energy: -206.689 Base-Backbone interact. energy: 2.856 local terms energy: -214.716570 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -661.472377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.472377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.472377 (E_RNA) where: Base-Base interactions energy: -438.718 where: short stacking energy: -202.451 Base-Backbone interact. energy: -2.179 local terms energy: -220.575737 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -62.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -561.212283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.212283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.212283 (E_RNA) where: Base-Base interactions energy: -365.607 where: short stacking energy: -163.778 Base-Backbone interact. energy: 1.356 local terms energy: -196.961145 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -561.049958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.049958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.049958 (E_RNA) where: Base-Base interactions energy: -367.540 where: short stacking energy: -155.345 Base-Backbone interact. energy: -0.078 local terms energy: -193.431704 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -424.287399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.287399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.287399 (E_RNA) where: Base-Base interactions energy: -261.518 where: short stacking energy: -116.474 Base-Backbone interact. energy: -1.007 local terms energy: -161.762112 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -28.526 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: 143 Temperature: 1.250000 Total energy: -480.487602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.487602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.487602 (E_RNA) where: Base-Base interactions energy: -290.655 where: short stacking energy: -134.835 Base-Backbone interact. energy: -1.359 local terms energy: -188.474213 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -34.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -287.547158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.547158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.547158 (E_RNA) where: Base-Base interactions energy: -151.182 where: short stacking energy: -101.405 Base-Backbone interact. energy: 0.020 local terms energy: -136.385252 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -6.584 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: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -207.191483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.191483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.191483 (E_RNA) where: Base-Base interactions energy: -84.798 where: short stacking energy: -58.184 Base-Backbone interact. energy: 1.262 local terms energy: -123.655206 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: 5.305 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: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -783.410974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.410974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.410974 (E_RNA) where: Base-Base interactions energy: -545.126 where: short stacking energy: -237.363 Base-Backbone interact. energy: -0.948 local terms energy: -237.337047 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -66.350 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: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -710.850094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.850094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.850094 (E_RNA) where: Base-Base interactions energy: -480.935 where: short stacking energy: -209.620 Base-Backbone interact. energy: -2.341 local terms energy: -227.574278 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -54.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -673.518976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.518976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.518976 (E_RNA) where: Base-Base interactions energy: -461.824 where: short stacking energy: -200.091 Base-Backbone interact. energy: -1.385 local terms energy: -210.309870 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -635.360374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.360374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.360374 (E_RNA) where: Base-Base interactions energy: -414.457 where: short stacking energy: -183.559 Base-Backbone interact. energy: -0.738 local terms energy: -220.164568 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -555.156705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.156705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.156705 (E_RNA) where: Base-Base interactions energy: -363.910 where: short stacking energy: -185.647 Base-Backbone interact. energy: -0.904 local terms energy: -190.342559 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -24.388 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: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -550.642424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.642424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.642424 (E_RNA) where: Base-Base interactions energy: -341.002 where: short stacking energy: -158.004 Base-Backbone interact. energy: -1.256 local terms energy: -208.384511 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -491.984144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.984144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.984144 (E_RNA) where: Base-Base interactions energy: -317.992 where: short stacking energy: -146.940 Base-Backbone interact. energy: 0.685 local terms energy: -174.677085 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -429.491499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.491499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.491499 (E_RNA) where: Base-Base interactions energy: -249.249 where: short stacking energy: -119.521 Base-Backbone interact. energy: 0.284 local terms energy: -180.526369 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -28.490 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: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -235.746206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.746206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.746206 (E_RNA) where: Base-Base interactions energy: -101.507 where: short stacking energy: -62.956 Base-Backbone interact. energy: -1.826 local terms energy: -132.413981 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: 3.728 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: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -285.525950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.525950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.525950 (E_RNA) where: Base-Base interactions energy: -152.759 where: short stacking energy: -98.746 Base-Backbone interact. energy: -2.045 local terms energy: -130.722834 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -6.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -775.135428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.135428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.135428 (E_RNA) where: Base-Base interactions energy: -533.782 where: short stacking energy: -222.888 Base-Backbone interact. energy: -0.974 local terms energy: -240.379921 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -62.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -735.275100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.275100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.275100 (E_RNA) where: Base-Base interactions energy: -490.662 where: short stacking energy: -219.968 Base-Backbone interact. energy: -3.143 local terms energy: -241.470819 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -62.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -675.382191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.382191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.382191 (E_RNA) where: Base-Base interactions energy: -447.782 where: short stacking energy: -183.569 Base-Backbone interact. energy: -0.687 local terms energy: -226.913082 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -620.966741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.966741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.966741 (E_RNA) where: Base-Base interactions energy: -411.623 where: short stacking energy: -202.594 Base-Backbone interact. energy: -1.094 local terms energy: -208.249984 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -57.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -572.528107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.528107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.528107 (E_RNA) where: Base-Base interactions energy: -365.957 where: short stacking energy: -175.020 Base-Backbone interact. energy: -0.429 local terms energy: -206.142378 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -539.853198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.853198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.853198 (E_RNA) where: Base-Base interactions energy: -344.179 where: short stacking energy: -170.204 Base-Backbone interact. energy: -1.225 local terms energy: -194.449167 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -44.516 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: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -498.252287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.252287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.252287 (E_RNA) where: Base-Base interactions energy: -311.631 where: short stacking energy: -159.351 Base-Backbone interact. energy: -0.586 local terms energy: -186.034550 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -386.339605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.339605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.339605 (E_RNA) where: Base-Base interactions energy: -237.908 where: short stacking energy: -117.618 Base-Backbone interact. energy: -0.751 local terms energy: -147.680860 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -13.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -221.982216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.982216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.982216 (E_RNA) where: Base-Base interactions energy: -100.924 where: short stacking energy: -69.098 Base-Backbone interact. energy: 3.362 local terms energy: -124.420634 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: 2.857 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: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -266.435351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.435351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.435351 (E_RNA) where: Base-Base interactions energy: -144.618 where: short stacking energy: -88.292 Base-Backbone interact. energy: 8.612 local terms energy: -130.429045 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -6.670 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: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -787.652350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.652350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.652350 (E_RNA) where: Base-Base interactions energy: -539.071 where: short stacking energy: -222.043 Base-Backbone interact. energy: -1.622 local terms energy: -246.958476 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -66.480 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: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -734.294280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.294280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.294280 (E_RNA) where: Base-Base interactions energy: -499.778 where: short stacking energy: -229.751 Base-Backbone interact. energy: 0.414 local terms energy: -234.930479 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -66.059 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: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -674.625787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.625787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.625787 (E_RNA) where: Base-Base interactions energy: -466.076 where: short stacking energy: -189.613 Base-Backbone interact. energy: -0.794 local terms energy: -207.756537 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -50.869 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -46.931 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: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -595.352139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.352139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.352139 (E_RNA) where: Base-Base interactions energy: -398.947 where: short stacking energy: -178.833 Base-Backbone interact. energy: -0.510 local terms energy: -195.894682 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -593.394990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.394990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.394990 (E_RNA) where: Base-Base interactions energy: -370.574 where: short stacking energy: -191.318 Base-Backbone interact. energy: -1.098 local terms energy: -221.723274 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -56.103 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: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -531.906759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.906759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.906759 (E_RNA) where: Base-Base interactions energy: -326.303 where: short stacking energy: -137.028 Base-Backbone interact. energy: -0.801 local terms energy: -204.802569 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -504.438773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.438773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.438773 (E_RNA) where: Base-Base interactions energy: -313.628 where: short stacking energy: -157.499 Base-Backbone interact. energy: 1.926 local terms energy: -192.737595 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -456.631476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.631476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.631476 (E_RNA) where: Base-Base interactions energy: -287.737 where: short stacking energy: -142.969 Base-Backbone interact. energy: -0.727 local terms energy: -168.167691 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -30.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -355.769105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.769105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.769105 (E_RNA) where: Base-Base interactions energy: -219.258 where: short stacking energy: -108.044 Base-Backbone interact. energy: 0.766 local terms energy: -137.278024 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -14.628 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: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -208.317867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.317867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.317867 (E_RNA) where: Base-Base interactions energy: -80.474 where: short stacking energy: -58.902 Base-Backbone interact. energy: -2.170 local terms energy: -125.673210 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -0.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -780.303591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.303591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.303591 (E_RNA) where: Base-Base interactions energy: -528.418 where: short stacking energy: -224.777 Base-Backbone interact. energy: -3.234 local terms energy: -248.652193 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -38.913 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: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -690.774633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.774633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.774633 (E_RNA) where: Base-Base interactions energy: -477.736 where: short stacking energy: -198.908 Base-Backbone interact. energy: -0.692 local terms energy: -212.346550 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -48.948 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: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -687.243115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.243115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.243115 (E_RNA) where: Base-Base interactions energy: -463.198 where: short stacking energy: -207.734 Base-Backbone interact. energy: -1.107 local terms energy: -222.937436 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -58.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -577.441378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.441378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.441378 (E_RNA) where: Base-Base interactions energy: -371.473 where: short stacking energy: -194.884 Base-Backbone interact. energy: -0.593 local terms energy: -205.375580 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -626.938113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.938113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.938113 (E_RNA) where: Base-Base interactions energy: -411.643 where: short stacking energy: -201.614 Base-Backbone interact. energy: 0.143 local terms energy: -215.438263 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -538.049308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.049308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.049308 (E_RNA) where: Base-Base interactions energy: -351.270 where: short stacking energy: -159.808 Base-Backbone interact. energy: 0.700 local terms energy: -187.478386 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -460.907437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.907437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.907437 (E_RNA) where: Base-Base interactions energy: -289.918 where: short stacking energy: -148.583 Base-Backbone interact. energy: -0.748 local terms energy: -170.241318 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -30.047 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: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -380.096811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.096811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.096811 (E_RNA) where: Base-Base interactions energy: -222.949 where: short stacking energy: -103.915 Base-Backbone interact. energy: -1.110 local terms energy: -156.037354 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -11.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -326.736394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.736394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.736394 (E_RNA) where: Base-Base interactions energy: -186.632 where: short stacking energy: -96.238 Base-Backbone interact. energy: 2.561 local terms energy: -142.665411 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -4.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -202.655568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.655568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.655568 (E_RNA) where: Base-Base interactions energy: -97.556 where: short stacking energy: -64.197 Base-Backbone interact. energy: -0.893 local terms energy: -104.206795 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -1.547 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: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -784.325887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.325887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.325887 (E_RNA) where: Base-Base interactions energy: -546.430 where: short stacking energy: -236.938 Base-Backbone interact. energy: 0.944 local terms energy: -238.840061 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -65.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -705.864558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.864558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.864558 (E_RNA) where: Base-Base interactions energy: -476.516 where: short stacking energy: -212.868 Base-Backbone interact. energy: -1.971 local terms energy: -227.377320 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -681.823955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.823955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.823955 (E_RNA) where: Base-Base interactions energy: -449.212 where: short stacking energy: -213.025 Base-Backbone interact. energy: -3.086 local terms energy: -229.526162 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -57.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -593.193667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.193667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.193667 (E_RNA) where: Base-Base interactions energy: -396.429 where: short stacking energy: -199.810 Base-Backbone interact. energy: -1.535 local terms energy: -195.229595 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -645.823888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.823888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.823888 (E_RNA) where: Base-Base interactions energy: -431.642 where: short stacking energy: -201.443 Base-Backbone interact. energy: -0.676 local terms energy: -213.506136 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -62.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -501.437859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.437859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.437859 (E_RNA) where: Base-Base interactions energy: -320.767 where: short stacking energy: -152.299 Base-Backbone interact. energy: -0.110 local terms energy: -180.560683 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -24.322 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: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -481.855915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.855915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.855915 (E_RNA) where: Base-Base interactions energy: -300.522 where: short stacking energy: -137.398 Base-Backbone interact. energy: -1.120 local terms energy: -180.213859 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -26.051 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: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -403.882485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.882485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.882485 (E_RNA) where: Base-Base interactions energy: -261.602 where: short stacking energy: -144.542 Base-Backbone interact. energy: 0.789 local terms energy: -143.069170 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -30.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -312.418641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.418641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.418641 (E_RNA) where: Base-Base interactions energy: -154.058 where: short stacking energy: -97.273 Base-Backbone interact. energy: -2.196 local terms energy: -156.164357 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -12.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -206.734789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.734789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.734789 (E_RNA) where: Base-Base interactions energy: -84.956 where: short stacking energy: -77.088 Base-Backbone interact. energy: 0.569 local terms energy: -122.348273 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: 5.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -791.441527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.441527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.441527 (E_RNA) where: Base-Base interactions energy: -558.092 where: short stacking energy: -241.829 Base-Backbone interact. energy: 0.747 local terms energy: -234.096728 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -62.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -753.625996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.625996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.625996 (E_RNA) where: Base-Base interactions energy: -505.447 where: short stacking energy: -231.214 Base-Backbone interact. energy: -2.444 local terms energy: -245.734513 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -62.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -675.329942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.329942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.329942 (E_RNA) where: Base-Base interactions energy: -460.113 where: short stacking energy: -195.863 Base-Backbone interact. energy: -0.932 local terms energy: -214.284941 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -60.531 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: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -636.157410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.157410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.157410 (E_RNA) where: Base-Base interactions energy: -414.540 where: short stacking energy: -196.127 Base-Backbone interact. energy: -2.182 local terms energy: -219.435414 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -60.550 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: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -550.587811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.587811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.587811 (E_RNA) where: Base-Base interactions energy: -343.999 where: short stacking energy: -172.738 Base-Backbone interact. energy: -1.085 local terms energy: -205.503858 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -519.819259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.819259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.819259 (E_RNA) where: Base-Base interactions energy: -332.031 where: short stacking energy: -166.671 Base-Backbone interact. energy: -1.434 local terms energy: -186.354441 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -455.049575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.049575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.049575 (E_RNA) where: Base-Base interactions energy: -271.712 where: short stacking energy: -132.996 Base-Backbone interact. energy: -0.584 local terms energy: -182.753587 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -361.796345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.796345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.796345 (E_RNA) where: Base-Base interactions energy: -209.466 where: short stacking energy: -91.830 Base-Backbone interact. energy: 0.340 local terms energy: -152.670772 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -8.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -293.910281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.910281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.910281 (E_RNA) where: Base-Base interactions energy: -129.278 where: short stacking energy: -76.336 Base-Backbone interact. energy: -1.748 local terms energy: -162.883753 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -4.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -207.288819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.288819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.288819 (E_RNA) where: Base-Base interactions energy: -68.098 where: short stacking energy: -68.098 Base-Backbone interact. energy: -0.432 local terms energy: -138.758207 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -9.305 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: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -797.997885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.997885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.997885 (E_RNA) where: Base-Base interactions energy: -555.319 where: short stacking energy: -230.883 Base-Backbone interact. energy: -1.658 local terms energy: -241.020693 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -68.344 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: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -753.587668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.587668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.587668 (E_RNA) where: Base-Base interactions energy: -502.388 where: short stacking energy: -226.909 Base-Backbone interact. energy: -0.221 local terms energy: -250.978139 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -69.045 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: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -691.204997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.204997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.204997 (E_RNA) where: Base-Base interactions energy: -463.671 where: short stacking energy: -206.247 Base-Backbone interact. energy: -1.324 local terms energy: -226.209707 where: bonds (distance) C4'-P energy: -53.609 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -631.661560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.661560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.661560 (E_RNA) where: Base-Base interactions energy: -408.083 where: short stacking energy: -185.374 Base-Backbone interact. energy: -2.510 local terms energy: -221.067757 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -56.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -564.815608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.815608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.815608 (E_RNA) where: Base-Base interactions energy: -377.102 where: short stacking energy: -195.490 Base-Backbone interact. energy: 2.416 local terms energy: -190.129857 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -53.885 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: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -517.150868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.150868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.150868 (E_RNA) where: Base-Base interactions energy: -318.535 where: short stacking energy: -151.553 Base-Backbone interact. energy: -0.136 local terms energy: -198.479517 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -448.783256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.783256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.783256 (E_RNA) where: Base-Base interactions energy: -277.617 where: short stacking energy: -126.382 Base-Backbone interact. energy: -0.375 local terms energy: -170.791450 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -22.064 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: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -319.108885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.108885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.108885 (E_RNA) where: Base-Base interactions energy: -168.956 where: short stacking energy: -99.354 Base-Backbone interact. energy: -0.847 local terms energy: -149.305923 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -22.372 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: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -281.617752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.617752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.617752 (E_RNA) where: Base-Base interactions energy: -143.926 where: short stacking energy: -87.802 Base-Backbone interact. energy: -1.313 local terms energy: -136.378976 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: 4.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -206.573422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.573422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.573422 (E_RNA) where: Base-Base interactions energy: -75.387 where: short stacking energy: -70.883 Base-Backbone interact. energy: -0.479 local terms energy: -130.707796 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -5.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -811.198368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.198368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.198368 (E_RNA) where: Base-Base interactions energy: -564.443 where: short stacking energy: -239.774 Base-Backbone interact. energy: 2.585 local terms energy: -249.340165 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -68.796 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: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -721.650432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.650432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.650432 (E_RNA) where: Base-Base interactions energy: -479.839 where: short stacking energy: -221.260 Base-Backbone interact. energy: -1.777 local terms energy: -240.034505 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -53.750 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -61.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -690.535017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.535017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.535017 (E_RNA) where: Base-Base interactions energy: -472.480 where: short stacking energy: -209.875 Base-Backbone interact. energy: 0.051 local terms energy: -218.105794 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -624.000647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.000647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.000647 (E_RNA) where: Base-Base interactions energy: -411.414 where: short stacking energy: -168.759 Base-Backbone interact. energy: -1.805 local terms energy: -210.781132 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -54.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -574.701419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.701419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.701419 (E_RNA) where: Base-Base interactions energy: -375.020 where: short stacking energy: -197.852 Base-Backbone interact. energy: -1.517 local terms energy: -198.164796 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -518.384495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.384495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.384495 (E_RNA) where: Base-Base interactions energy: -312.491 where: short stacking energy: -156.345 Base-Backbone interact. energy: -1.724 local terms energy: -204.169582 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -514.132118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.132118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.132118 (E_RNA) where: Base-Base interactions energy: -325.571 where: short stacking energy: -173.933 Base-Backbone interact. energy: -0.111 local terms energy: -188.450426 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -317.506037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.506037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.506037 (E_RNA) where: Base-Base interactions energy: -165.532 where: short stacking energy: -101.238 Base-Backbone interact. energy: 2.123 local terms energy: -154.097043 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -24.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -300.355575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.355575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.355575 (E_RNA) where: Base-Base interactions energy: -153.209 where: short stacking energy: -93.065 Base-Backbone interact. energy: 2.891 local terms energy: -150.037477 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -15.707 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: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -203.785767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.785767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.785767 (E_RNA) where: Base-Base interactions energy: -62.294 where: short stacking energy: -59.452 Base-Backbone interact. energy: 0.778 local terms energy: -142.269596 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: 4.968 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: 152 Temperature: 0.900000 Total energy: -791.055474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.055474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.055474 (E_RNA) where: Base-Base interactions energy: -552.898 where: short stacking energy: -240.006 Base-Backbone interact. energy: -1.667 local terms energy: -236.490062 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -68.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -708.889842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.889842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.889842 (E_RNA) where: Base-Base interactions energy: -482.969 where: short stacking energy: -211.993 Base-Backbone interact. energy: -2.215 local terms energy: -223.705797 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -59.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -689.690668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.690668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.690668 (E_RNA) where: Base-Base interactions energy: -459.950 where: short stacking energy: -209.656 Base-Backbone interact. energy: 1.097 local terms energy: -230.837887 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -57.282 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: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -594.591211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.591211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.591211 (E_RNA) where: Base-Base interactions energy: -378.554 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.553 local terms energy: -215.484208 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -31.821 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: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -567.680291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.680291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.680291 (E_RNA) where: Base-Base interactions energy: -352.562 where: short stacking energy: -189.246 Base-Backbone interact. energy: -1.225 local terms energy: -213.893087 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -506.017190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.017190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.017190 (E_RNA) where: Base-Base interactions energy: -314.204 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.690 local terms energy: -191.123461 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -39.155 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: 152 Temperature: 1.200000 Total energy: -486.123800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.123800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.123800 (E_RNA) where: Base-Base interactions energy: -307.783 where: short stacking energy: -151.808 Base-Backbone interact. energy: 4.532 local terms energy: -182.873449 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -31.641 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: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -308.084512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.084512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.084512 (E_RNA) where: Base-Base interactions energy: -148.101 where: short stacking energy: -86.556 Base-Backbone interact. energy: 2.066 local terms energy: -162.048623 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -220.246695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.246695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.246695 (E_RNA) where: Base-Base interactions energy: -79.845 where: short stacking energy: -72.663 Base-Backbone interact. energy: 0.448 local terms energy: -140.850021 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -2.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -290.936469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.936469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.936469 (E_RNA) where: Base-Base interactions energy: -157.085 where: short stacking energy: -92.137 Base-Backbone interact. energy: -0.842 local terms energy: -133.009443 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -7.819 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: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -795.437478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.437478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.437478 (E_RNA) where: Base-Base interactions energy: -556.340 where: short stacking energy: -229.160 Base-Backbone interact. energy: -0.847 local terms energy: -238.250099 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -66.335 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: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -724.870266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.870266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.870266 (E_RNA) where: Base-Base interactions energy: -490.438 where: short stacking energy: -229.902 Base-Backbone interact. energy: -2.017 local terms energy: -232.415667 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -60.700 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: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -674.391189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.391189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.391189 (E_RNA) where: Base-Base interactions energy: -466.691 where: short stacking energy: -191.873 Base-Backbone interact. energy: -3.943 local terms energy: -203.757900 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -49.556 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: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -568.248410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.248410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.248410 (E_RNA) where: Base-Base interactions energy: -358.930 where: short stacking energy: -185.319 Base-Backbone interact. energy: -1.307 local terms energy: -208.011790 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -580.202540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.202540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.202540 (E_RNA) where: Base-Base interactions energy: -398.829 where: short stacking energy: -183.523 Base-Backbone interact. energy: -2.531 local terms energy: -178.842455 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -505.378866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.378866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.378866 (E_RNA) where: Base-Base interactions energy: -321.244 where: short stacking energy: -150.951 Base-Backbone interact. energy: -0.408 local terms energy: -183.726465 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -490.801334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.801334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.801334 (E_RNA) where: Base-Base interactions energy: -301.421 where: short stacking energy: -158.450 Base-Backbone interact. energy: -0.764 local terms energy: -188.616989 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -44.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -285.807370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.807370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.807370 (E_RNA) where: Base-Base interactions energy: -149.704 where: short stacking energy: -97.411 Base-Backbone interact. energy: -0.303 local terms energy: -135.800108 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -5.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -220.258796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.258796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.258796 (E_RNA) where: Base-Base interactions energy: -80.315 where: short stacking energy: -74.190 Base-Backbone interact. energy: -0.371 local terms energy: -139.572654 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: 1.766 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: 153 Temperature: 1.350000 Total energy: -279.349545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.349545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.349545 (E_RNA) where: Base-Base interactions energy: -157.157 where: short stacking energy: -87.154 Base-Backbone interact. energy: 4.793 local terms energy: -126.985176 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -5.235 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: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -794.045143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.045143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.045143 (E_RNA) where: Base-Base interactions energy: -549.134 where: short stacking energy: -239.934 Base-Backbone interact. energy: -1.413 local terms energy: -243.498405 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -67.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -705.142582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.142582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.142582 (E_RNA) where: Base-Base interactions energy: -475.802 where: short stacking energy: -221.883 Base-Backbone interact. energy: -0.224 local terms energy: -229.116482 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -65.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -666.986293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.986293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.986293 (E_RNA) where: Base-Base interactions energy: -450.189 where: short stacking energy: -188.802 Base-Backbone interact. energy: -0.583 local terms energy: -216.214616 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -47.544 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: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -590.316060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.316060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.316060 (E_RNA) where: Base-Base interactions energy: -368.296 where: short stacking energy: -194.347 Base-Backbone interact. energy: -0.211 local terms energy: -221.809317 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -54.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -591.613038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.613038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.613038 (E_RNA) where: Base-Base interactions energy: -370.714 where: short stacking energy: -157.514 Base-Backbone interact. energy: -1.193 local terms energy: -219.706051 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -520.809764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.809764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.809764 (E_RNA) where: Base-Base interactions energy: -326.910 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.141 local terms energy: -193.758733 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -489.389300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.389300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.389300 (E_RNA) where: Base-Base interactions energy: -297.591 where: short stacking energy: -147.216 Base-Backbone interact. energy: -1.077 local terms energy: -190.721758 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -295.846018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.846018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.846018 (E_RNA) where: Base-Base interactions energy: -139.204 where: short stacking energy: -87.801 Base-Backbone interact. energy: -2.869 local terms energy: -153.772753 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -9.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -290.233197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.233197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.233197 (E_RNA) where: Base-Base interactions energy: -147.306 where: short stacking energy: -94.687 Base-Backbone interact. energy: -1.444 local terms energy: -141.483395 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -8.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -236.155334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.155334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.155334 (E_RNA) where: Base-Base interactions energy: -99.333 where: short stacking energy: -91.734 Base-Backbone interact. energy: -0.207 local terms energy: -136.614829 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -4.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -786.731524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.731524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.731524 (E_RNA) where: Base-Base interactions energy: -540.942 where: short stacking energy: -220.130 Base-Backbone interact. energy: -5.669 local terms energy: -240.120434 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -65.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -712.442311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.442311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.442311 (E_RNA) where: Base-Base interactions energy: -473.270 where: short stacking energy: -216.602 Base-Backbone interact. energy: -2.350 local terms energy: -236.823035 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -53.437 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -58.986 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: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -637.901365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.901365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.901365 (E_RNA) where: Base-Base interactions energy: -429.648 where: short stacking energy: -187.346 Base-Backbone interact. energy: 0.768 local terms energy: -209.021315 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -46.396 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: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -606.604403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.604403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.604403 (E_RNA) where: Base-Base interactions energy: -391.756 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.793 local terms energy: -214.055399 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -25.765 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: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -568.704076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.704076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.704076 (E_RNA) where: Base-Base interactions energy: -352.218 where: short stacking energy: -179.154 Base-Backbone interact. energy: -2.069 local terms energy: -214.417214 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -520.714124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.714124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.714124 (E_RNA) where: Base-Base interactions energy: -317.371 where: short stacking energy: -164.328 Base-Backbone interact. energy: -1.537 local terms energy: -201.806148 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -497.747038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.747038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.747038 (E_RNA) where: Base-Base interactions energy: -314.842 where: short stacking energy: -153.618 Base-Backbone interact. energy: -1.686 local terms energy: -181.219159 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -293.720172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.720172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.720172 (E_RNA) where: Base-Base interactions energy: -156.514 where: short stacking energy: -99.348 Base-Backbone interact. energy: -0.928 local terms energy: -136.278651 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -12.215 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: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -304.468788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.468788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.468788 (E_RNA) where: Base-Base interactions energy: -162.483 where: short stacking energy: -102.165 Base-Backbone interact. energy: 1.520 local terms energy: -143.505571 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -17.158 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: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -233.470305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.470305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.470305 (E_RNA) where: Base-Base interactions energy: -109.465 where: short stacking energy: -83.333 Base-Backbone interact. energy: -0.833 local terms energy: -123.172087 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -12.183 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: 156 Temperature: 0.900000 Total energy: -730.586497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.586497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.586497 (E_RNA) where: Base-Base interactions energy: -493.699 where: short stacking energy: -219.028 Base-Backbone interact. energy: -2.027 local terms energy: -234.861338 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -47.609 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -59.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -786.217185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.217185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.217185 (E_RNA) where: Base-Base interactions energy: -549.568 where: short stacking energy: -245.403 Base-Backbone interact. energy: -0.177 local terms energy: -236.471849 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -65.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -638.255508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.255508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.255508 (E_RNA) where: Base-Base interactions energy: -420.457 where: short stacking energy: -210.911 Base-Backbone interact. energy: 0.178 local terms energy: -217.976662 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -53.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -637.231749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.231749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.231749 (E_RNA) where: Base-Base interactions energy: -417.760 where: short stacking energy: -190.786 Base-Backbone interact. energy: -1.016 local terms energy: -218.455217 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -56.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -592.670685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.670685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.670685 (E_RNA) where: Base-Base interactions energy: -378.766 where: short stacking energy: -185.518 Base-Backbone interact. energy: -1.903 local terms energy: -212.001259 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -49.429 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: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -501.615482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.615482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.615482 (E_RNA) where: Base-Base interactions energy: -317.527 where: short stacking energy: -156.665 Base-Backbone interact. energy: -1.406 local terms energy: -182.682686 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -484.483141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.483141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.483141 (E_RNA) where: Base-Base interactions energy: -304.855 where: short stacking energy: -149.021 Base-Backbone interact. energy: -1.994 local terms energy: -177.634817 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -276.356494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.356494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.356494 (E_RNA) where: Base-Base interactions energy: -146.796 where: short stacking energy: -95.624 Base-Backbone interact. energy: -1.966 local terms energy: -127.593660 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -3.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -286.367979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.367979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.367979 (E_RNA) where: Base-Base interactions energy: -124.479 where: short stacking energy: -79.040 Base-Backbone interact. energy: -0.693 local terms energy: -161.195907 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -2.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -213.388206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.388206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.388206 (E_RNA) where: Base-Base interactions energy: -87.240 where: short stacking energy: -75.357 Base-Backbone interact. energy: 3.677 local terms energy: -129.825388 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: 5.777 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: 157 Temperature: 0.900000 Total energy: -728.631928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.631928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.631928 (E_RNA) where: Base-Base interactions energy: -505.141 where: short stacking energy: -210.996 Base-Backbone interact. energy: -1.337 local terms energy: -222.154361 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -47.806 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -60.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -775.874932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.874932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.874932 (E_RNA) where: Base-Base interactions energy: -539.809 where: short stacking energy: -233.602 Base-Backbone interact. energy: -0.225 local terms energy: -235.840863 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -64.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -646.904005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.904005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.904005 (E_RNA) where: Base-Base interactions energy: -417.662 where: short stacking energy: -181.710 Base-Backbone interact. energy: -2.054 local terms energy: -227.187512 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -53.299 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: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -633.605679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.605679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.605679 (E_RNA) where: Base-Base interactions energy: -421.235 where: short stacking energy: -198.710 Base-Backbone interact. energy: 0.788 local terms energy: -213.157925 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -55.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -588.677516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.677516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.677516 (E_RNA) where: Base-Base interactions energy: -380.979 where: short stacking energy: -183.705 Base-Backbone interact. energy: -1.885 local terms energy: -205.813408 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -500.371745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.371745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.371745 (E_RNA) where: Base-Base interactions energy: -321.138 where: short stacking energy: -154.393 Base-Backbone interact. energy: 0.622 local terms energy: -179.855553 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -35.404 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: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -490.211893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.211893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.211893 (E_RNA) where: Base-Base interactions energy: -305.459 where: short stacking energy: -133.960 Base-Backbone interact. energy: -0.584 local terms energy: -184.169724 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -31.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -288.490874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.490874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.490874 (E_RNA) where: Base-Base interactions energy: -147.398 where: short stacking energy: -94.630 Base-Backbone interact. energy: -0.910 local terms energy: -140.182473 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -6.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -252.216230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.216230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.216230 (E_RNA) where: Base-Base interactions energy: -104.450 where: short stacking energy: -82.637 Base-Backbone interact. energy: -0.464 local terms energy: -147.302175 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -7.905 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: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -208.009977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.009977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.009977 (E_RNA) where: Base-Base interactions energy: -76.389 where: short stacking energy: -63.548 Base-Backbone interact. energy: 1.595 local terms energy: -133.215638 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -27.669 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: 158 Temperature: 0.900000 Total energy: -796.275709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.275709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.275709 (E_RNA) where: Base-Base interactions energy: -545.460 where: short stacking energy: -243.272 Base-Backbone interact. energy: -1.475 local terms energy: -249.340297 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -66.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -734.740383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.740383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.740383 (E_RNA) where: Base-Base interactions energy: -504.008 where: short stacking energy: -211.917 Base-Backbone interact. energy: -2.562 local terms energy: -228.170234 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -67.205 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: 158 Temperature: 1.000000 Total energy: -634.682954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.682954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.682954 (E_RNA) where: Base-Base interactions energy: -418.978 where: short stacking energy: -183.125 Base-Backbone interact. energy: -0.599 local terms energy: -215.105959 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -55.696 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: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -618.741766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.741766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.741766 (E_RNA) where: Base-Base interactions energy: -408.251 where: short stacking energy: -182.029 Base-Backbone interact. energy: -1.683 local terms energy: -208.808353 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -590.226020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.226020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.226020 (E_RNA) where: Base-Base interactions energy: -393.442 where: short stacking energy: -190.117 Base-Backbone interact. energy: -0.112 local terms energy: -196.671745 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -57.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -509.304670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.304670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.304670 (E_RNA) where: Base-Base interactions energy: -319.849 where: short stacking energy: -167.808 Base-Backbone interact. energy: 0.371 local terms energy: -189.825970 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -488.911129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.911129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.911129 (E_RNA) where: Base-Base interactions energy: -307.888 where: short stacking energy: -147.554 Base-Backbone interact. energy: 1.247 local terms energy: -182.270258 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -25.164 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: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -324.162535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.162535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.162535 (E_RNA) where: Base-Base interactions energy: -170.647 where: short stacking energy: -92.450 Base-Backbone interact. energy: -3.321 local terms energy: -150.194544 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -12.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -232.076270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.076270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.076270 (E_RNA) where: Base-Base interactions energy: -114.564 where: short stacking energy: -81.531 Base-Backbone interact. energy: 1.953 local terms energy: -119.464964 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -18.265 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: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -223.626374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.626374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.626374 (E_RNA) where: Base-Base interactions energy: -95.084 where: short stacking energy: -77.769 Base-Backbone interact. energy: -0.210 local terms energy: -128.332099 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -6.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -788.333378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.333378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.333378 (E_RNA) where: Base-Base interactions energy: -534.051 where: short stacking energy: -224.973 Base-Backbone interact. energy: -0.759 local terms energy: -253.523018 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -40.280 tors. eta vs tors. theta energy: -68.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -726.889234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.889234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.889234 (E_RNA) where: Base-Base interactions energy: -491.572 where: short stacking energy: -209.174 Base-Backbone interact. energy: -2.819 local terms energy: -232.498101 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -65.931 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: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -651.401916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.401916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.401916 (E_RNA) where: Base-Base interactions energy: -424.314 where: short stacking energy: -188.270 Base-Backbone interact. energy: -1.086 local terms energy: -226.002166 where: bonds (distance) C4'-P energy: -52.745 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -55.407 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: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -631.851569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.851569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.851569 (E_RNA) where: Base-Base interactions energy: -414.431 where: short stacking energy: -199.412 Base-Backbone interact. energy: 1.791 local terms energy: -219.211915 where: bonds (distance) C4'-P energy: -51.141 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -56.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -592.449486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.449486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.449486 (E_RNA) where: Base-Base interactions energy: -388.209 where: short stacking energy: -176.208 Base-Backbone interact. energy: 0.500 local terms energy: -204.740613 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -525.140327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.140327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.140327 (E_RNA) where: Base-Base interactions energy: -329.243 where: short stacking energy: -166.542 Base-Backbone interact. energy: 0.187 local terms energy: -196.084614 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -50.580 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -40.325 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: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -495.587553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.587553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.587553 (E_RNA) where: Base-Base interactions energy: -314.203 where: short stacking energy: -156.724 Base-Backbone interact. energy: 2.571 local terms energy: -183.955368 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -34.811 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: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -295.416965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.416965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.416965 (E_RNA) where: Base-Base interactions energy: -150.705 where: short stacking energy: -95.054 Base-Backbone interact. energy: -0.580 local terms energy: -144.131908 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -4.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -230.818660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.818660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.818660 (E_RNA) where: Base-Base interactions energy: -86.829 where: short stacking energy: -53.395 Base-Backbone interact. energy: -1.948 local terms energy: -142.041181 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: 9.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -194.177439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.177439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.177439 (E_RNA) where: Base-Base interactions energy: -82.401 where: short stacking energy: -58.999 Base-Backbone interact. energy: -0.403 local terms energy: -111.373632 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: 0.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -770.133434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.133434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.133434 (E_RNA) where: Base-Base interactions energy: -528.377 where: short stacking energy: -220.616 Base-Backbone interact. energy: 0.150 local terms energy: -241.906862 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -67.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -731.532110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.532110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.532110 (E_RNA) where: Base-Base interactions energy: -474.552 where: short stacking energy: -233.590 Base-Backbone interact. energy: -2.716 local terms energy: -254.264139 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -73.109 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: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -647.540360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.540360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.540360 (E_RNA) where: Base-Base interactions energy: -436.869 where: short stacking energy: -202.370 Base-Backbone interact. energy: -0.387 local terms energy: -210.284485 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -49.525 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: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -628.067918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.067918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.067918 (E_RNA) where: Base-Base interactions energy: -417.283 where: short stacking energy: -178.237 Base-Backbone interact. energy: -1.254 local terms energy: -209.531439 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -593.691098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.691098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.691098 (E_RNA) where: Base-Base interactions energy: -380.557 where: short stacking energy: -172.593 Base-Backbone interact. energy: -0.081 local terms energy: -213.053593 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -518.681475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.681475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.681475 (E_RNA) where: Base-Base interactions energy: -325.777 where: short stacking energy: -156.413 Base-Backbone interact. energy: -1.043 local terms energy: -191.861884 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -484.433294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.433294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.433294 (E_RNA) where: Base-Base interactions energy: -296.955 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.579 local terms energy: -186.898719 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -29.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -312.722319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.722319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.722319 (E_RNA) where: Base-Base interactions energy: -176.971 where: short stacking energy: -101.014 Base-Backbone interact. energy: -1.484 local terms energy: -134.267506 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -8.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -282.897335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.897335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.897335 (E_RNA) where: Base-Base interactions energy: -134.014 where: short stacking energy: -93.204 Base-Backbone interact. energy: 0.376 local terms energy: -149.259418 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -12.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -210.317140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.317140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.317140 (E_RNA) where: Base-Base interactions energy: -62.888 where: short stacking energy: -58.056 Base-Backbone interact. energy: 3.180 local terms energy: -150.609880 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -3.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -768.055357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.055357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.055357 (E_RNA) where: Base-Base interactions energy: -536.268 where: short stacking energy: -232.789 Base-Backbone interact. energy: -1.682 local terms energy: -230.105441 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -57.586 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: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -720.321251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.321251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.321251 (E_RNA) where: Base-Base interactions energy: -475.847 where: short stacking energy: -213.366 Base-Backbone interact. energy: -0.417 local terms energy: -244.056797 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -55.695 flat angles P-C4'-P energy: -31.076 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: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -649.324632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.324632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.324632 (E_RNA) where: Base-Base interactions energy: -434.395 where: short stacking energy: -202.510 Base-Backbone interact. energy: -1.814 local terms energy: -213.115859 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -54.154 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: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -646.835636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.835636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.835636 (E_RNA) where: Base-Base interactions energy: -421.731 where: short stacking energy: -223.861 Base-Backbone interact. energy: -0.570 local terms energy: -224.534513 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -57.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -570.827594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.827594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.827594 (E_RNA) where: Base-Base interactions energy: -360.285 where: short stacking energy: -186.411 Base-Backbone interact. energy: -1.003 local terms energy: -209.539471 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -47.653 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: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -511.008490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.008490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.008490 (E_RNA) where: Base-Base interactions energy: -311.202 where: short stacking energy: -151.455 Base-Backbone interact. energy: -0.926 local terms energy: -198.881195 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -39.022 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: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -475.302725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.302725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.302725 (E_RNA) where: Base-Base interactions energy: -296.233 where: short stacking energy: -129.105 Base-Backbone interact. energy: -1.483 local terms energy: -177.586643 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -31.059 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: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -281.325612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.325612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.325612 (E_RNA) where: Base-Base interactions energy: -127.896 where: short stacking energy: -91.607 Base-Backbone interact. energy: 0.022 local terms energy: -153.451976 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -13.926 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: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -317.426857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.426857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.426857 (E_RNA) where: Base-Base interactions energy: -145.478 where: short stacking energy: -86.751 Base-Backbone interact. energy: -2.343 local terms energy: -169.606093 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -10.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -201.592498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.592498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.592498 (E_RNA) where: Base-Base interactions energy: -79.327 where: short stacking energy: -59.733 Base-Backbone interact. energy: -1.461 local terms energy: -120.804648 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: 10.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -776.662129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.662129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.662129 (E_RNA) where: Base-Base interactions energy: -540.869 where: short stacking energy: -236.806 Base-Backbone interact. energy: -1.245 local terms energy: -234.548341 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -51.105 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -67.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -722.360506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.360506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.360506 (E_RNA) where: Base-Base interactions energy: -477.104 where: short stacking energy: -229.045 Base-Backbone interact. energy: -0.670 local terms energy: -244.586068 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -70.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -648.031436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.031436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.031436 (E_RNA) where: Base-Base interactions energy: -429.581 where: short stacking energy: -184.829 Base-Backbone interact. energy: -0.718 local terms energy: -217.732055 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -610.488544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.488544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.488544 (E_RNA) where: Base-Base interactions energy: -407.479 where: short stacking energy: -184.542 Base-Backbone interact. energy: -0.924 local terms energy: -202.085258 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -28.905 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: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -582.875663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.875663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.875663 (E_RNA) where: Base-Base interactions energy: -370.977 where: short stacking energy: -197.592 Base-Backbone interact. energy: -0.455 local terms energy: -211.443509 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -59.110 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: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -490.769092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.769092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.769092 (E_RNA) where: Base-Base interactions energy: -290.115 where: short stacking energy: -134.628 Base-Backbone interact. energy: -0.235 local terms energy: -200.418942 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -32.508 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: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -493.207537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.207537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.207537 (E_RNA) where: Base-Base interactions energy: -301.957 where: short stacking energy: -145.306 Base-Backbone interact. energy: -0.011 local terms energy: -191.239433 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -289.571712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.571712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.571712 (E_RNA) where: Base-Base interactions energy: -147.116 where: short stacking energy: -88.089 Base-Backbone interact. energy: -1.247 local terms energy: -141.209200 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -14.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -290.359854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.359854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.359854 (E_RNA) where: Base-Base interactions energy: -130.184 where: short stacking energy: -83.537 Base-Backbone interact. energy: -0.750 local terms energy: -159.425567 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -13.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -211.228926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.228926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.228926 (E_RNA) where: Base-Base interactions energy: -85.308 where: short stacking energy: -84.051 Base-Backbone interact. energy: -0.517 local terms energy: -125.403329 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -4.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -798.853345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.853345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.853345 (E_RNA) where: Base-Base interactions energy: -553.787 where: short stacking energy: -237.061 Base-Backbone interact. energy: 1.643 local terms energy: -246.710179 where: bonds (distance) C4'-P energy: -51.517 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -64.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -692.205572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.205572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.205572 (E_RNA) where: Base-Base interactions energy: -471.656 where: short stacking energy: -222.530 Base-Backbone interact. energy: -1.705 local terms energy: -218.844816 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -61.239 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: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -660.721297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.721297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.721297 (E_RNA) where: Base-Base interactions energy: -439.772 where: short stacking energy: -202.607 Base-Backbone interact. energy: 1.251 local terms energy: -222.200819 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -53.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -590.155075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.155075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.155075 (E_RNA) where: Base-Base interactions energy: -375.131 where: short stacking energy: -201.331 Base-Backbone interact. energy: 1.439 local terms energy: -216.463581 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -56.354 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: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -580.054762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.054762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.054762 (E_RNA) where: Base-Base interactions energy: -380.961 where: short stacking energy: -196.285 Base-Backbone interact. energy: -0.257 local terms energy: -198.836995 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -52.434 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: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -538.323793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.323793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.323793 (E_RNA) where: Base-Base interactions energy: -337.082 where: short stacking energy: -170.443 Base-Backbone interact. energy: -0.856 local terms energy: -200.385625 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -447.647807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.647807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.647807 (E_RNA) where: Base-Base interactions energy: -274.569 where: short stacking energy: -139.760 Base-Backbone interact. energy: -1.487 local terms energy: -171.591396 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -317.924838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.924838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.924838 (E_RNA) where: Base-Base interactions energy: -165.121 where: short stacking energy: -115.289 Base-Backbone interact. energy: 0.325 local terms energy: -153.129587 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -17.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -288.344681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.344681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.344681 (E_RNA) where: Base-Base interactions energy: -133.609 where: short stacking energy: -85.821 Base-Backbone interact. energy: 0.033 local terms energy: -154.769195 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -211.523645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.523645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.523645 (E_RNA) where: Base-Base interactions energy: -87.081 where: short stacking energy: -64.283 Base-Backbone interact. energy: 2.781 local terms energy: -127.223710 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: 2.135 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: 164 Temperature: 0.900000 Total energy: -791.715470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.715470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.715470 (E_RNA) where: Base-Base interactions energy: -547.198 where: short stacking energy: -235.920 Base-Backbone interact. energy: -2.316 local terms energy: -242.201271 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -34.277 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: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -706.647930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.647930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.647930 (E_RNA) where: Base-Base interactions energy: -476.318 where: short stacking energy: -219.773 Base-Backbone interact. energy: 1.527 local terms energy: -231.857182 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -62.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -659.089618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.089618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.089618 (E_RNA) where: Base-Base interactions energy: -443.932 where: short stacking energy: -201.627 Base-Backbone interact. energy: -0.161 local terms energy: -214.997400 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -595.768643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.768643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.768643 (E_RNA) where: Base-Base interactions energy: -375.294 where: short stacking energy: -195.267 Base-Backbone interact. energy: -0.384 local terms energy: -220.090371 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -55.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -612.242127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.242127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.242127 (E_RNA) where: Base-Base interactions energy: -389.105 where: short stacking energy: -174.334 Base-Backbone interact. energy: -1.986 local terms energy: -221.151620 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -50.509 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -53.296 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: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -494.928639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.928639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.928639 (E_RNA) where: Base-Base interactions energy: -318.240 where: short stacking energy: -158.857 Base-Backbone interact. energy: -1.350 local terms energy: -175.338716 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -485.534475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.534475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.534475 (E_RNA) where: Base-Base interactions energy: -303.026 where: short stacking energy: -159.272 Base-Backbone interact. energy: -0.567 local terms energy: -181.941549 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -309.440017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.440017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.440017 (E_RNA) where: Base-Base interactions energy: -172.647 where: short stacking energy: -90.668 Base-Backbone interact. energy: -2.589 local terms energy: -134.204283 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -259.258987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.258987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.258987 (E_RNA) where: Base-Base interactions energy: -109.097 where: short stacking energy: -72.073 Base-Backbone interact. energy: -1.645 local terms energy: -148.516732 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -217.137600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.137600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.137600 (E_RNA) where: Base-Base interactions energy: -76.235 where: short stacking energy: -70.331 Base-Backbone interact. energy: -0.640 local terms energy: -140.262645 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -22.695 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: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -781.818415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.818415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.818415 (E_RNA) where: Base-Base interactions energy: -541.245 where: short stacking energy: -231.556 Base-Backbone interact. energy: -1.136 local terms energy: -239.437879 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -64.251 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: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -715.367470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.367470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.367470 (E_RNA) where: Base-Base interactions energy: -484.342 where: short stacking energy: -208.531 Base-Backbone interact. energy: -1.571 local terms energy: -229.454538 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -51.271 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -57.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -656.144817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.144817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.144817 (E_RNA) where: Base-Base interactions energy: -441.401 where: short stacking energy: -187.046 Base-Backbone interact. energy: 0.187 local terms energy: -214.931117 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -43.086 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: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -591.579213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.579213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.579213 (E_RNA) where: Base-Base interactions energy: -376.673 where: short stacking energy: -203.811 Base-Backbone interact. energy: -0.102 local terms energy: -214.804275 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -53.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -601.508862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.508862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.508862 (E_RNA) where: Base-Base interactions energy: -396.117 where: short stacking energy: -173.489 Base-Backbone interact. energy: -0.783 local terms energy: -204.608273 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -52.745 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: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -531.830914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.830914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.830914 (E_RNA) where: Base-Base interactions energy: -332.764 where: short stacking energy: -161.387 Base-Backbone interact. energy: 0.529 local terms energy: -199.595613 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -483.913045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.913045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.913045 (E_RNA) where: Base-Base interactions energy: -313.118 where: short stacking energy: -147.502 Base-Backbone interact. energy: -1.174 local terms energy: -169.621588 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -30.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -305.202105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.202105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.202105 (E_RNA) where: Base-Base interactions energy: -156.052 where: short stacking energy: -89.657 Base-Backbone interact. energy: -1.336 local terms energy: -147.814683 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: 0.898 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: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -256.103572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.103572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.103572 (E_RNA) where: Base-Base interactions energy: -119.764 where: short stacking energy: -79.469 Base-Backbone interact. energy: -1.619 local terms energy: -134.720701 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -22.188 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: 165 Temperature: 1.350000 Total energy: -252.540902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.540902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.540902 (E_RNA) where: Base-Base interactions energy: -119.336 where: short stacking energy: -72.679 Base-Backbone interact. energy: 2.321 local terms energy: -135.524988 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -0.753 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: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -777.692352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.692352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.692352 (E_RNA) where: Base-Base interactions energy: -529.706 where: short stacking energy: -225.396 Base-Backbone interact. energy: -1.931 local terms energy: -246.054990 where: bonds (distance) C4'-P energy: -52.234 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -56.356 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -59.561 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: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -708.346508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.346508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.346508 (E_RNA) where: Base-Base interactions energy: -474.099 where: short stacking energy: -187.652 Base-Backbone interact. energy: -0.770 local terms energy: -233.477910 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -56.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -663.469858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.469858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.469858 (E_RNA) where: Base-Base interactions energy: -444.611 where: short stacking energy: -198.787 Base-Backbone interact. energy: -1.109 local terms energy: -217.750004 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -52.068 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: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -592.920373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.920373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.920373 (E_RNA) where: Base-Base interactions energy: -382.179 where: short stacking energy: -191.926 Base-Backbone interact. energy: -2.115 local terms energy: -208.626808 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -594.583056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.583056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.583056 (E_RNA) where: Base-Base interactions energy: -384.353 where: short stacking energy: -185.845 Base-Backbone interact. energy: -0.943 local terms energy: -209.287003 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -520.820924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.820924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.820924 (E_RNA) where: Base-Base interactions energy: -316.507 where: short stacking energy: -146.089 Base-Backbone interact. energy: -2.139 local terms energy: -202.174583 where: bonds (distance) C4'-P energy: -52.550 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -490.057439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.057439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.057439 (E_RNA) where: Base-Base interactions energy: -295.898 where: short stacking energy: -136.589 Base-Backbone interact. energy: -2.668 local terms energy: -191.491842 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -317.052534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.052534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.052534 (E_RNA) where: Base-Base interactions energy: -155.646 where: short stacking energy: -104.230 Base-Backbone interact. energy: 1.419 local terms energy: -162.825023 where: bonds (distance) C4'-P energy: -49.738 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -10.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -292.770006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.770006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.770006 (E_RNA) where: Base-Base interactions energy: -155.686 where: short stacking energy: -88.148 Base-Backbone interact. energy: -0.630 local terms energy: -136.454272 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -8.693 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: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -210.981030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.981030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.981030 (E_RNA) where: Base-Base interactions energy: -65.096 where: short stacking energy: -57.382 Base-Backbone interact. energy: -1.474 local terms energy: -144.410970 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: 3.026 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: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -779.797786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.797786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.797786 (E_RNA) where: Base-Base interactions energy: -532.921 where: short stacking energy: -214.583 Base-Backbone interact. energy: -1.821 local terms energy: -245.056629 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -38.113 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: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -705.205469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.205469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.205469 (E_RNA) where: Base-Base interactions energy: -477.278 where: short stacking energy: -207.167 Base-Backbone interact. energy: -0.934 local terms energy: -226.993036 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -61.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -672.256179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.256179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.256179 (E_RNA) where: Base-Base interactions energy: -447.042 where: short stacking energy: -196.476 Base-Backbone interact. energy: 0.306 local terms energy: -225.520290 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -53.925 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: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -592.063481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.063481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.063481 (E_RNA) where: Base-Base interactions energy: -369.139 where: short stacking energy: -197.973 Base-Backbone interact. energy: -0.467 local terms energy: -222.457789 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -53.335 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: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -609.401272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.401272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.401272 (E_RNA) where: Base-Base interactions energy: -391.232 where: short stacking energy: -191.332 Base-Backbone interact. energy: 0.506 local terms energy: -218.675609 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -517.252097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.252097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.252097 (E_RNA) where: Base-Base interactions energy: -330.421 where: short stacking energy: -167.291 Base-Backbone interact. energy: -1.600 local terms energy: -185.231088 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -41.461 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: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -479.340764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.340764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.340764 (E_RNA) where: Base-Base interactions energy: -289.471 where: short stacking energy: -137.128 Base-Backbone interact. energy: -1.367 local terms energy: -188.503606 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -272.440133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.440133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.440133 (E_RNA) where: Base-Base interactions energy: -145.794 where: short stacking energy: -93.102 Base-Backbone interact. energy: -1.170 local terms energy: -125.476261 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -3.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -280.219682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.219682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.219682 (E_RNA) where: Base-Base interactions energy: -144.390 where: short stacking energy: -67.192 Base-Backbone interact. energy: -0.704 local terms energy: -135.125404 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -216.178183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.178183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.178183 (E_RNA) where: Base-Base interactions energy: -93.352 where: short stacking energy: -67.417 Base-Backbone interact. energy: 0.984 local terms energy: -123.809285 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -15.637 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: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -801.174790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.174790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.174790 (E_RNA) where: Base-Base interactions energy: -551.699 where: short stacking energy: -251.783 Base-Backbone interact. energy: -0.879 local terms energy: -248.596749 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -57.184 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -65.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -723.259618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.259618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.259618 (E_RNA) where: Base-Base interactions energy: -493.027 where: short stacking energy: -228.180 Base-Backbone interact. energy: -1.962 local terms energy: -228.271388 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -67.252 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: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -688.930276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.930276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.930276 (E_RNA) where: Base-Base interactions energy: -469.899 where: short stacking energy: -218.281 Base-Backbone interact. energy: 3.233 local terms energy: -222.264898 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -58.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -574.756469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.756469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.756469 (E_RNA) where: Base-Base interactions energy: -361.164 where: short stacking energy: -172.934 Base-Backbone interact. energy: -1.118 local terms energy: -212.474679 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -48.481 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: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -593.913458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.913458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.913458 (E_RNA) where: Base-Base interactions energy: -373.512 where: short stacking energy: -169.313 Base-Backbone interact. energy: -1.221 local terms energy: -219.181217 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -50.313 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: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -499.255455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.255455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.255455 (E_RNA) where: Base-Base interactions energy: -323.731 where: short stacking energy: -159.991 Base-Backbone interact. energy: -1.459 local terms energy: -174.066055 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -482.383117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.383117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.383117 (E_RNA) where: Base-Base interactions energy: -306.803 where: short stacking energy: -135.690 Base-Backbone interact. energy: -0.231 local terms energy: -175.349765 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -22.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -327.581948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.581948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.581948 (E_RNA) where: Base-Base interactions energy: -178.251 where: short stacking energy: -124.844 Base-Backbone interact. energy: -0.708 local terms energy: -148.622600 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -8.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -264.642631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.642631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.642631 (E_RNA) where: Base-Base interactions energy: -124.668 where: short stacking energy: -83.130 Base-Backbone interact. energy: -0.014 local terms energy: -139.960154 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -4.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -210.746941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.746941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.746941 (E_RNA) where: Base-Base interactions energy: -85.683 where: short stacking energy: -72.486 Base-Backbone interact. energy: -0.289 local terms energy: -124.775157 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -6.275 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: 169 Temperature: 0.900000 Total energy: -797.091339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.091339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.091339 (E_RNA) where: Base-Base interactions energy: -551.671 where: short stacking energy: -235.466 Base-Backbone interact. energy: -1.179 local terms energy: -244.241089 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -55.471 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -68.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -733.081262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.081262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.081262 (E_RNA) where: Base-Base interactions energy: -485.932 where: short stacking energy: -218.949 Base-Backbone interact. energy: -2.985 local terms energy: -244.164183 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -68.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -667.991908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.991908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.991908 (E_RNA) where: Base-Base interactions energy: -443.099 where: short stacking energy: -195.979 Base-Backbone interact. energy: 0.537 local terms energy: -225.430231 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -57.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -574.110597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.110597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.110597 (E_RNA) where: Base-Base interactions energy: -365.092 where: short stacking energy: -183.659 Base-Backbone interact. energy: -0.198 local terms energy: -208.820679 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -570.995209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.995209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.995209 (E_RNA) where: Base-Base interactions energy: -366.893 where: short stacking energy: -176.162 Base-Backbone interact. energy: -2.664 local terms energy: -201.438247 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -522.857787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.857787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.857787 (E_RNA) where: Base-Base interactions energy: -347.495 where: short stacking energy: -177.004 Base-Backbone interact. energy: -2.143 local terms energy: -173.219592 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -482.368363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.368363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.368363 (E_RNA) where: Base-Base interactions energy: -295.134 where: short stacking energy: -131.600 Base-Backbone interact. energy: 2.461 local terms energy: -189.696133 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -299.433385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.433385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.433385 (E_RNA) where: Base-Base interactions energy: -171.408 where: short stacking energy: -92.115 Base-Backbone interact. energy: -0.126 local terms energy: -127.899962 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -7.198 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: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -276.477502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.477502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.477502 (E_RNA) where: Base-Base interactions energy: -151.361 where: short stacking energy: -83.838 Base-Backbone interact. energy: -0.709 local terms energy: -124.407267 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -10.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -208.239810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.239810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.239810 (E_RNA) where: Base-Base interactions energy: -75.392 where: short stacking energy: -66.298 Base-Backbone interact. energy: -0.175 local terms energy: -132.673393 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -0.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -792.135785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.135785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.135785 (E_RNA) where: Base-Base interactions energy: -558.044 where: short stacking energy: -228.184 Base-Backbone interact. energy: 0.962 local terms energy: -235.053707 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -47.120 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -67.044 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: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -721.192890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.192890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.192890 (E_RNA) where: Base-Base interactions energy: -488.207 where: short stacking energy: -215.056 Base-Backbone interact. energy: -1.209 local terms energy: -231.776557 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -64.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -663.841681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.841681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.841681 (E_RNA) where: Base-Base interactions energy: -448.923 where: short stacking energy: -192.504 Base-Backbone interact. energy: 3.692 local terms energy: -218.611378 where: bonds (distance) C4'-P energy: -48.393 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -603.773529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.773529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.773529 (E_RNA) where: Base-Base interactions energy: -384.831 where: short stacking energy: -168.949 Base-Backbone interact. energy: -2.299 local terms energy: -216.643160 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -45.195 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -547.778665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.778665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.778665 (E_RNA) where: Base-Base interactions energy: -359.901 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.678 local terms energy: -187.199213 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -36.099 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: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -499.396565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.396565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.396565 (E_RNA) where: Base-Base interactions energy: -317.275 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.899 local terms energy: -181.222124 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -474.348998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.348998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.348998 (E_RNA) where: Base-Base interactions energy: -303.936 where: short stacking energy: -141.355 Base-Backbone interact. energy: 0.432 local terms energy: -170.844961 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -28.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -209.950568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.950568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.950568 (E_RNA) where: Base-Base interactions energy: -76.457 where: short stacking energy: -66.270 Base-Backbone interact. energy: -0.673 local terms energy: -132.820644 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: 6.793 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: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -291.000641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.000641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.000641 (E_RNA) where: Base-Base interactions energy: -154.270 where: short stacking energy: -100.108 Base-Backbone interact. energy: 2.185 local terms energy: -138.915026 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -14.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -190.483739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.483739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.483739 (E_RNA) where: Base-Base interactions energy: -62.697 where: short stacking energy: -52.504 Base-Backbone interact. energy: 2.598 local terms energy: -130.384787 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: 3.754 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: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -827.632193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.632193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.632193 (E_RNA) where: Base-Base interactions energy: -583.439 where: short stacking energy: -228.712 Base-Backbone interact. energy: -2.318 local terms energy: -241.875358 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -61.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -708.861104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.861104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.861104 (E_RNA) where: Base-Base interactions energy: -460.402 where: short stacking energy: -207.247 Base-Backbone interact. energy: -2.708 local terms energy: -245.751333 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -52.505 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -58.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -684.496513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.496513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.496513 (E_RNA) where: Base-Base interactions energy: -465.469 where: short stacking energy: -210.677 Base-Backbone interact. energy: -1.274 local terms energy: -217.754015 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -623.735977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.735977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.735977 (E_RNA) where: Base-Base interactions energy: -417.562 where: short stacking energy: -193.876 Base-Backbone interact. energy: -1.417 local terms energy: -204.756886 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -60.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -536.498393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.498393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.498393 (E_RNA) where: Base-Base interactions energy: -343.218 where: short stacking energy: -158.061 Base-Backbone interact. energy: -1.109 local terms energy: -192.171313 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -512.656226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.656226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.656226 (E_RNA) where: Base-Base interactions energy: -331.285 where: short stacking energy: -152.449 Base-Backbone interact. energy: -0.322 local terms energy: -181.049296 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -36.908 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: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -521.073787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.073787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.073787 (E_RNA) where: Base-Base interactions energy: -322.543 where: short stacking energy: -154.470 Base-Backbone interact. energy: 1.421 local terms energy: -199.951746 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -49.218 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: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -336.319117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.319117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.319117 (E_RNA) where: Base-Base interactions energy: -172.310 where: short stacking energy: -111.764 Base-Backbone interact. energy: -0.789 local terms energy: -163.220487 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -30.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -241.479793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.479793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.479793 (E_RNA) where: Base-Base interactions energy: -104.031 where: short stacking energy: -72.480 Base-Backbone interact. energy: -1.205 local terms energy: -136.243407 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -222.031815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.031815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.031815 (E_RNA) where: Base-Base interactions energy: -86.252 where: short stacking energy: -68.491 Base-Backbone interact. energy: 0.540 local terms energy: -136.319960 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: 7.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -789.531716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.531716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.531716 (E_RNA) where: Base-Base interactions energy: -541.851 where: short stacking energy: -228.442 Base-Backbone interact. energy: 0.580 local terms energy: -248.260358 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -39.426 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: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -711.891766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.891766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.891766 (E_RNA) where: Base-Base interactions energy: -485.818 where: short stacking energy: -222.929 Base-Backbone interact. energy: -1.725 local terms energy: -224.349031 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -65.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -657.421339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.421339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.421339 (E_RNA) where: Base-Base interactions energy: -422.962 where: short stacking energy: -200.509 Base-Backbone interact. energy: -2.263 local terms energy: -232.195910 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -33.108 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: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -682.076404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.076404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.076404 (E_RNA) where: Base-Base interactions energy: -473.316 where: short stacking energy: -196.651 Base-Backbone interact. energy: -1.698 local terms energy: -207.062771 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -579.619074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.619074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.619074 (E_RNA) where: Base-Base interactions energy: -351.038 where: short stacking energy: -178.726 Base-Backbone interact. energy: -1.971 local terms energy: -226.609974 where: bonds (distance) C4'-P energy: -49.138 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -506.573265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.573265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.573265 (E_RNA) where: Base-Base interactions energy: -329.221 where: short stacking energy: -164.498 Base-Backbone interact. energy: -0.400 local terms energy: -176.952741 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -477.874973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.874973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.874973 (E_RNA) where: Base-Base interactions energy: -306.302 where: short stacking energy: -144.814 Base-Backbone interact. energy: -1.013 local terms energy: -170.559921 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -31.121 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: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -350.648453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.648453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.648453 (E_RNA) where: Base-Base interactions energy: -197.633 where: short stacking energy: -109.906 Base-Backbone interact. energy: 6.290 local terms energy: -159.305603 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -14.018 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: 172 Temperature: 1.300000 Total energy: -231.328557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.328557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.328557 (E_RNA) where: Base-Base interactions energy: -78.893 where: short stacking energy: -64.626 Base-Backbone interact. energy: -0.113 local terms energy: -152.322940 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -1.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -200.961787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.961787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.961787 (E_RNA) where: Base-Base interactions energy: -71.690 where: short stacking energy: -48.309 Base-Backbone interact. energy: -1.458 local terms energy: -127.813608 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: 2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -798.400444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.400444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.400444 (E_RNA) where: Base-Base interactions energy: -552.491 where: short stacking energy: -238.689 Base-Backbone interact. energy: -0.295 local terms energy: -245.614200 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -68.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -733.212955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.212955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.212955 (E_RNA) where: Base-Base interactions energy: -484.258 where: short stacking energy: -228.282 Base-Backbone interact. energy: -1.005 local terms energy: -247.950081 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -71.759 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: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -662.733280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.733280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.733280 (E_RNA) where: Base-Base interactions energy: -438.043 where: short stacking energy: -200.650 Base-Backbone interact. energy: -1.124 local terms energy: -223.566414 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -57.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -664.965811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.965811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.965811 (E_RNA) where: Base-Base interactions energy: -464.633 where: short stacking energy: -201.820 Base-Backbone interact. energy: 1.279 local terms energy: -201.611775 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -28.489 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: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -562.348272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.348272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.348272 (E_RNA) where: Base-Base interactions energy: -372.849 where: short stacking energy: -173.147 Base-Backbone interact. energy: 0.427 local terms energy: -189.926257 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -503.465810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.465810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.465810 (E_RNA) where: Base-Base interactions energy: -318.616 where: short stacking energy: -162.603 Base-Backbone interact. energy: 0.995 local terms energy: -185.844298 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -519.435149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.435149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.435149 (E_RNA) where: Base-Base interactions energy: -340.537 where: short stacking energy: -166.614 Base-Backbone interact. energy: -1.056 local terms energy: -177.843102 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -390.102499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.102499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.102499 (E_RNA) where: Base-Base interactions energy: -213.276 where: short stacking energy: -117.053 Base-Backbone interact. energy: -2.869 local terms energy: -173.957437 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -241.565183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.565183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.565183 (E_RNA) where: Base-Base interactions energy: -91.002 where: short stacking energy: -90.362 Base-Backbone interact. energy: 0.177 local terms energy: -150.739951 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -19.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -192.625696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.625696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.625696 (E_RNA) where: Base-Base interactions energy: -70.849 where: short stacking energy: -51.026 Base-Backbone interact. energy: -0.543 local terms energy: -121.232987 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: 7.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -802.032118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.032118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.032118 (E_RNA) where: Base-Base interactions energy: -556.983 where: short stacking energy: -237.690 Base-Backbone interact. energy: -0.923 local terms energy: -244.126151 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -46.490 flat angles C4'-P-C4' energy: -54.527 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -63.087 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: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -727.597966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.597966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.597966 (E_RNA) where: Base-Base interactions energy: -494.885 where: short stacking energy: -228.476 Base-Backbone interact. energy: -1.267 local terms energy: -231.446641 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -61.742 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: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -661.751474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.751474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.751474 (E_RNA) where: Base-Base interactions energy: -444.037 where: short stacking energy: -198.201 Base-Backbone interact. energy: -1.084 local terms energy: -216.630305 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -54.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -621.199911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.199911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.199911 (E_RNA) where: Base-Base interactions energy: -402.818 where: short stacking energy: -188.386 Base-Backbone interact. energy: 2.350 local terms energy: -220.731876 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -53.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -570.496839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.496839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.496839 (E_RNA) where: Base-Base interactions energy: -351.990 where: short stacking energy: -189.641 Base-Backbone interact. energy: -2.226 local terms energy: -216.280649 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -46.214 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: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -501.413605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.413605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.413605 (E_RNA) where: Base-Base interactions energy: -303.650 where: short stacking energy: -156.884 Base-Backbone interact. energy: -0.261 local terms energy: -197.502536 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -529.298713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.298713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.298713 (E_RNA) where: Base-Base interactions energy: -327.549 where: short stacking energy: -150.142 Base-Backbone interact. energy: -0.701 local terms energy: -201.049198 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -45.212 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: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -437.108323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.108323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.108323 (E_RNA) where: Base-Base interactions energy: -272.317 where: short stacking energy: -124.797 Base-Backbone interact. energy: -0.326 local terms energy: -164.465842 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -221.448267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.448267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.448267 (E_RNA) where: Base-Base interactions energy: -98.882 where: short stacking energy: -70.080 Base-Backbone interact. energy: 1.106 local terms energy: -123.671897 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: 0.465 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: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -195.659961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.659961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.659961 (E_RNA) where: Base-Base interactions energy: -73.664 where: short stacking energy: -64.443 Base-Backbone interact. energy: -0.707 local terms energy: -121.288880 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -1.372 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: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -792.959765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.959765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.959765 (E_RNA) where: Base-Base interactions energy: -548.992 where: short stacking energy: -227.840 Base-Backbone interact. energy: -2.853 local terms energy: -241.114407 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -39.900 tors. eta vs tors. theta energy: -61.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -728.729010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.729010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.729010 (E_RNA) where: Base-Base interactions energy: -489.353 where: short stacking energy: -222.690 Base-Backbone interact. energy: -1.450 local terms energy: -237.925879 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -54.379 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -65.228 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: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -657.904669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.904669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.904669 (E_RNA) where: Base-Base interactions energy: -434.959 where: short stacking energy: -203.309 Base-Backbone interact. energy: -0.160 local terms energy: -222.784778 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -59.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -632.127556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.127556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.127556 (E_RNA) where: Base-Base interactions energy: -416.670 where: short stacking energy: -207.414 Base-Backbone interact. energy: -1.166 local terms energy: -214.292157 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -55.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -548.217682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.217682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.217682 (E_RNA) where: Base-Base interactions energy: -358.183 where: short stacking energy: -181.610 Base-Backbone interact. energy: 0.755 local terms energy: -190.789428 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -43.542 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: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -545.733585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.733585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.733585 (E_RNA) where: Base-Base interactions energy: -346.131 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.427 local terms energy: -199.175196 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -500.072313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.072313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.072313 (E_RNA) where: Base-Base interactions energy: -305.107 where: short stacking energy: -151.854 Base-Backbone interact. energy: -0.101 local terms energy: -194.863836 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -478.057725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.057725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.057725 (E_RNA) where: Base-Base interactions energy: -304.531 where: short stacking energy: -147.550 Base-Backbone interact. energy: 1.062 local terms energy: -174.588714 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -229.475734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.475734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.475734 (E_RNA) where: Base-Base interactions energy: -89.177 where: short stacking energy: -72.796 Base-Backbone interact. energy: 1.638 local terms energy: -141.936447 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -5.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -200.272912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.272912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.272912 (E_RNA) where: Base-Base interactions energy: -82.139 where: short stacking energy: -62.547 Base-Backbone interact. energy: -0.674 local terms energy: -117.459429 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: 7.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -800.154791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.154791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.154791 (E_RNA) where: Base-Base interactions energy: -556.239 where: short stacking energy: -231.887 Base-Backbone interact. energy: -0.893 local terms energy: -243.022605 where: bonds (distance) C4'-P energy: -54.566 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -64.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -718.400435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.400435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.400435 (E_RNA) where: Base-Base interactions energy: -477.735 where: short stacking energy: -220.562 Base-Backbone interact. energy: -2.519 local terms energy: -238.146530 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -66.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -658.626164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.626164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.626164 (E_RNA) where: Base-Base interactions energy: -430.686 where: short stacking energy: -189.227 Base-Backbone interact. energy: -0.558 local terms energy: -227.382699 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -615.835799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.835799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.835799 (E_RNA) where: Base-Base interactions energy: -404.934 where: short stacking energy: -187.963 Base-Backbone interact. energy: -2.921 local terms energy: -207.980316 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -55.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -610.865821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.865821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.865821 (E_RNA) where: Base-Base interactions energy: -382.289 where: short stacking energy: -184.903 Base-Backbone interact. energy: -1.266 local terms energy: -227.310541 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -48.512 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -61.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -545.352592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.352592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.352592 (E_RNA) where: Base-Base interactions energy: -334.758 where: short stacking energy: -158.004 Base-Backbone interact. energy: -2.522 local terms energy: -208.072719 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -510.529979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.529979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.529979 (E_RNA) where: Base-Base interactions energy: -327.254 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.929 local terms energy: -182.346689 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -43.662 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: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -482.197780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.197780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.197780 (E_RNA) where: Base-Base interactions energy: -295.356 where: short stacking energy: -139.413 Base-Backbone interact. energy: -1.048 local terms energy: -185.794632 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -224.970740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.970740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.970740 (E_RNA) where: Base-Base interactions energy: -85.036 where: short stacking energy: -75.864 Base-Backbone interact. energy: -2.639 local terms energy: -137.295790 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: 5.840 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: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -203.547989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.547989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.547989 (E_RNA) where: Base-Base interactions energy: -73.358 where: short stacking energy: -70.489 Base-Backbone interact. energy: -0.320 local terms energy: -129.869703 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: 3.061 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: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -796.395539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.395539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.395539 (E_RNA) where: Base-Base interactions energy: -557.584 where: short stacking energy: -230.436 Base-Backbone interact. energy: 0.518 local terms energy: -239.329398 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -64.994 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: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -732.190732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.190732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.190732 (E_RNA) where: Base-Base interactions energy: -490.822 where: short stacking energy: -226.663 Base-Backbone interact. energy: -2.765 local terms energy: -238.603702 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -53.839 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -63.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -661.360050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.360050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.360050 (E_RNA) where: Base-Base interactions energy: -428.191 where: short stacking energy: -201.121 Base-Backbone interact. energy: 0.576 local terms energy: -233.744898 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -57.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -619.652038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.652038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.652038 (E_RNA) where: Base-Base interactions energy: -409.756 where: short stacking energy: -186.944 Base-Backbone interact. energy: -0.735 local terms energy: -209.161368 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -53.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -575.532431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.532431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.532431 (E_RNA) where: Base-Base interactions energy: -376.966 where: short stacking energy: -170.516 Base-Backbone interact. energy: 0.192 local terms energy: -198.758482 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -541.049590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.049590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.049590 (E_RNA) where: Base-Base interactions energy: -352.836 where: short stacking energy: -182.912 Base-Backbone interact. energy: 1.052 local terms energy: -189.265527 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -44.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -491.147599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.147599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.147599 (E_RNA) where: Base-Base interactions energy: -319.125 where: short stacking energy: -138.258 Base-Backbone interact. energy: -0.630 local terms energy: -171.392382 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -32.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -418.637578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.637578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.637578 (E_RNA) where: Base-Base interactions energy: -255.631 where: short stacking energy: -133.955 Base-Backbone interact. energy: -1.281 local terms energy: -161.725597 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -258.126944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.126944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.126944 (E_RNA) where: Base-Base interactions energy: -93.983 where: short stacking energy: -77.818 Base-Backbone interact. energy: -0.350 local terms energy: -163.793740 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -208.911716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.911716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.911716 (E_RNA) where: Base-Base interactions energy: -85.328 where: short stacking energy: -71.379 Base-Backbone interact. energy: 0.136 local terms energy: -123.720183 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: 1.938 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: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -790.541475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.541475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.541475 (E_RNA) where: Base-Base interactions energy: -551.283 where: short stacking energy: -225.819 Base-Backbone interact. energy: -0.020 local terms energy: -239.238506 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -67.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -734.534847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.534847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.534847 (E_RNA) where: Base-Base interactions energy: -490.316 where: short stacking energy: -220.904 Base-Backbone interact. energy: -2.619 local terms energy: -241.599232 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -66.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -669.394350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.394350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.394350 (E_RNA) where: Base-Base interactions energy: -460.845 where: short stacking energy: -201.927 Base-Backbone interact. energy: 0.146 local terms energy: -208.695471 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -51.471 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: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -606.984065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.984065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.984065 (E_RNA) where: Base-Base interactions energy: -404.862 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.890 local terms energy: -201.232402 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -589.597850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.597850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.597850 (E_RNA) where: Base-Base interactions energy: -379.754 where: short stacking energy: -180.089 Base-Backbone interact. energy: -0.131 local terms energy: -209.713498 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -544.947881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.947881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.947881 (E_RNA) where: Base-Base interactions energy: -353.445 where: short stacking energy: -172.941 Base-Backbone interact. energy: -0.813 local terms energy: -190.689371 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -466.385034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.385034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.385034 (E_RNA) where: Base-Base interactions energy: -296.141 where: short stacking energy: -142.180 Base-Backbone interact. energy: -0.417 local terms energy: -169.826563 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -383.651493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.651493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.651493 (E_RNA) where: Base-Base interactions energy: -219.298 where: short stacking energy: -109.443 Base-Backbone interact. energy: -1.730 local terms energy: -162.624169 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -21.824 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: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -227.680450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.680450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.680450 (E_RNA) where: Base-Base interactions energy: -100.028 where: short stacking energy: -72.858 Base-Backbone interact. energy: 1.753 local terms energy: -129.406207 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: 11.448 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: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -207.227500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.227500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.227500 (E_RNA) where: Base-Base interactions energy: -81.097 where: short stacking energy: -75.896 Base-Backbone interact. energy: 0.392 local terms energy: -126.522947 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -11.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -780.369717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.369717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.369717 (E_RNA) where: Base-Base interactions energy: -538.093 where: short stacking energy: -225.931 Base-Backbone interact. energy: -0.777 local terms energy: -241.500063 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -61.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -740.036745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.036745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.036745 (E_RNA) where: Base-Base interactions energy: -489.915 where: short stacking energy: -228.799 Base-Backbone interact. energy: -1.979 local terms energy: -248.143184 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -51.590 flat angles P-C4'-P energy: -37.028 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: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -678.346844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.346844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.346844 (E_RNA) where: Base-Base interactions energy: -454.885 where: short stacking energy: -214.116 Base-Backbone interact. energy: 0.111 local terms energy: -223.572581 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -58.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -603.930551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.930551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.930551 (E_RNA) where: Base-Base interactions energy: -391.167 where: short stacking energy: -186.882 Base-Backbone interact. energy: -0.098 local terms energy: -212.665313 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -50.711 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: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -566.158956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.158956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.158956 (E_RNA) where: Base-Base interactions energy: -369.725 where: short stacking energy: -164.170 Base-Backbone interact. energy: -2.199 local terms energy: -194.235031 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -35.361 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: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -484.534773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.534773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.534773 (E_RNA) where: Base-Base interactions energy: -300.511 where: short stacking energy: -153.800 Base-Backbone interact. energy: -1.637 local terms energy: -182.386976 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -434.056287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.056287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.056287 (E_RNA) where: Base-Base interactions energy: -264.486 where: short stacking energy: -142.418 Base-Backbone interact. energy: -0.584 local terms energy: -168.985933 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -32.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -417.795369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.795369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.795369 (E_RNA) where: Base-Base interactions energy: -244.089 where: short stacking energy: -121.878 Base-Backbone interact. energy: 0.079 local terms energy: -173.785765 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -24.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -219.008533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.008533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.008533 (E_RNA) where: Base-Base interactions energy: -80.742 where: short stacking energy: -80.183 Base-Backbone interact. energy: -0.233 local terms energy: -138.033106 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -27.573 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: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -189.037816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.037816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.037816 (E_RNA) where: Base-Base interactions energy: -65.867 where: short stacking energy: -50.973 Base-Backbone interact. energy: -0.593 local terms energy: -122.577463 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: 13.745 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: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -792.521118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.521118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.521118 (E_RNA) where: Base-Base interactions energy: -546.092 where: short stacking energy: -239.315 Base-Backbone interact. energy: -1.944 local terms energy: -244.484820 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -64.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -727.106219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.106219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.106219 (E_RNA) where: Base-Base interactions energy: -488.299 where: short stacking energy: -220.407 Base-Backbone interact. energy: -1.022 local terms energy: -237.785007 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -67.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -668.333647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.333647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.333647 (E_RNA) where: Base-Base interactions energy: -454.135 where: short stacking energy: -212.935 Base-Backbone interact. energy: -1.428 local terms energy: -212.770917 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -57.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -618.072154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.072154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.072154 (E_RNA) where: Base-Base interactions energy: -395.707 where: short stacking energy: -190.201 Base-Backbone interact. energy: -1.331 local terms energy: -221.033832 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -60.585 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: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -571.936356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.936356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.936356 (E_RNA) where: Base-Base interactions energy: -364.118 where: short stacking energy: -186.913 Base-Backbone interact. energy: -0.021 local terms energy: -207.797747 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -43.375 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: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -467.752220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.752220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.752220 (E_RNA) where: Base-Base interactions energy: -281.385 where: short stacking energy: -141.790 Base-Backbone interact. energy: -1.364 local terms energy: -185.003184 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -446.448757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.448757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.448757 (E_RNA) where: Base-Base interactions energy: -276.172 where: short stacking energy: -144.476 Base-Backbone interact. energy: 1.688 local terms energy: -171.965300 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -31.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -414.104274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.104274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.104274 (E_RNA) where: Base-Base interactions energy: -242.037 where: short stacking energy: -108.407 Base-Backbone interact. energy: -0.418 local terms energy: -171.649858 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -285.254491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.254491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.254491 (E_RNA) where: Base-Base interactions energy: -121.916 where: short stacking energy: -94.646 Base-Backbone interact. energy: -0.453 local terms energy: -162.884879 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -11.767 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: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -200.765021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.765021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.765021 (E_RNA) where: Base-Base interactions energy: -74.969 where: short stacking energy: -50.992 Base-Backbone interact. energy: -0.830 local terms energy: -124.965875 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: 1.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -793.719964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.719964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.719964 (E_RNA) where: Base-Base interactions energy: -556.103 where: short stacking energy: -232.189 Base-Backbone interact. energy: -1.552 local terms energy: -236.065217 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -39.004 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: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -705.881868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.881868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.881868 (E_RNA) where: Base-Base interactions energy: -477.599 where: short stacking energy: -218.438 Base-Backbone interact. energy: -1.756 local terms energy: -226.526905 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -37.680 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: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -671.321260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.321260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.321260 (E_RNA) where: Base-Base interactions energy: -457.277 where: short stacking energy: -217.228 Base-Backbone interact. energy: -0.397 local terms energy: -213.646995 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -61.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -583.508384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.508384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.508384 (E_RNA) where: Base-Base interactions energy: -374.033 where: short stacking energy: -180.056 Base-Backbone interact. energy: -2.219 local terms energy: -207.256196 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -603.478968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.478968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.478968 (E_RNA) where: Base-Base interactions energy: -385.882 where: short stacking energy: -185.150 Base-Backbone interact. energy: -2.074 local terms energy: -215.523757 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -474.052461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.052461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.052461 (E_RNA) where: Base-Base interactions energy: -278.847 where: short stacking energy: -152.447 Base-Backbone interact. energy: -0.499 local terms energy: -194.705853 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -23.743 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: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -512.078186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.078186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.078186 (E_RNA) where: Base-Base interactions energy: -323.340 where: short stacking energy: -161.744 Base-Backbone interact. energy: -2.382 local terms energy: -186.356379 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -357.454250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.454250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.454250 (E_RNA) where: Base-Base interactions energy: -193.956 where: short stacking energy: -99.482 Base-Backbone interact. energy: -0.994 local terms energy: -162.504471 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -16.798 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: 181 Temperature: 1.300000 Total energy: -257.999090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.999090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.999090 (E_RNA) where: Base-Base interactions energy: -130.448 where: short stacking energy: -87.196 Base-Backbone interact. energy: 0.388 local terms energy: -127.939058 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -8.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -218.182183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.182183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.182183 (E_RNA) where: Base-Base interactions energy: -96.506 where: short stacking energy: -62.690 Base-Backbone interact. energy: -0.589 local terms energy: -121.087274 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: 3.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -791.414000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.414000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.414000 (E_RNA) where: Base-Base interactions energy: -551.006 where: short stacking energy: -233.796 Base-Backbone interact. energy: -2.027 local terms energy: -238.380706 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -62.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -721.388436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.388436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.388436 (E_RNA) where: Base-Base interactions energy: -482.785 where: short stacking energy: -222.776 Base-Backbone interact. energy: -2.307 local terms energy: -236.296744 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -64.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -668.985497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.985497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.985497 (E_RNA) where: Base-Base interactions energy: -466.589 where: short stacking energy: -195.939 Base-Backbone interact. energy: -0.741 local terms energy: -201.656342 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -584.960116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.960116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.960116 (E_RNA) where: Base-Base interactions energy: -367.575 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.381 local terms energy: -217.003622 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -36.200 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: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -591.032528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.032528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.032528 (E_RNA) where: Base-Base interactions energy: -382.138 where: short stacking energy: -188.651 Base-Backbone interact. energy: -0.162 local terms energy: -208.732721 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -57.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -465.936940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.936940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.936940 (E_RNA) where: Base-Base interactions energy: -268.598 where: short stacking energy: -156.526 Base-Backbone interact. energy: -0.036 local terms energy: -197.302593 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -450.653596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.653596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.653596 (E_RNA) where: Base-Base interactions energy: -292.905 where: short stacking energy: -137.856 Base-Backbone interact. energy: -0.778 local terms energy: -156.971250 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -22.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -374.314289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.314289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.314289 (E_RNA) where: Base-Base interactions energy: -221.934 where: short stacking energy: -132.434 Base-Backbone interact. energy: 0.214 local terms energy: -152.594384 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -23.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -240.576509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.576509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.576509 (E_RNA) where: Base-Base interactions energy: -106.809 where: short stacking energy: -69.081 Base-Backbone interact. energy: 0.880 local terms energy: -134.647131 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: 3.248 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: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -211.811343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.811343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.811343 (E_RNA) where: Base-Base interactions energy: -86.746 where: short stacking energy: -49.088 Base-Backbone interact. energy: 3.242 local terms energy: -128.306800 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: 0.248 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: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -782.720981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.720981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.720981 (E_RNA) where: Base-Base interactions energy: -534.101 where: short stacking energy: -234.755 Base-Backbone interact. energy: -1.085 local terms energy: -247.534708 where: bonds (distance) C4'-P energy: -51.471 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -63.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -726.749568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.749568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.749568 (E_RNA) where: Base-Base interactions energy: -483.989 where: short stacking energy: -220.009 Base-Backbone interact. energy: -1.444 local terms energy: -241.316164 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -52.357 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -67.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -674.838950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.838950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.838950 (E_RNA) where: Base-Base interactions energy: -440.832 where: short stacking energy: -201.447 Base-Backbone interact. energy: 0.361 local terms energy: -234.367609 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -56.258 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: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -631.308607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.308607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.308607 (E_RNA) where: Base-Base interactions energy: -416.436 where: short stacking energy: -214.135 Base-Backbone interact. energy: 0.383 local terms energy: -215.255679 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -63.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -567.611632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.611632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.611632 (E_RNA) where: Base-Base interactions energy: -363.834 where: short stacking energy: -173.924 Base-Backbone interact. energy: -0.821 local terms energy: -202.957021 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -486.920132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.920132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.920132 (E_RNA) where: Base-Base interactions energy: -303.429 where: short stacking energy: -153.181 Base-Backbone interact. energy: -0.426 local terms energy: -183.065363 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -470.539114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.539114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.539114 (E_RNA) where: Base-Base interactions energy: -284.434 where: short stacking energy: -131.599 Base-Backbone interact. energy: 0.053 local terms energy: -186.158243 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -373.860350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.860350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.860350 (E_RNA) where: Base-Base interactions energy: -234.243 where: short stacking energy: -110.292 Base-Backbone interact. energy: -1.199 local terms energy: -138.417848 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -11.236 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: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -249.775385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.775385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.775385 (E_RNA) where: Base-Base interactions energy: -106.390 where: short stacking energy: -85.912 Base-Backbone interact. energy: -0.817 local terms energy: -142.568718 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -10.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -191.552416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.552416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.552416 (E_RNA) where: Base-Base interactions energy: -63.477 where: short stacking energy: -59.750 Base-Backbone interact. energy: 2.059 local terms energy: -130.133539 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -28.333 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: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -786.010924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.010924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.010924 (E_RNA) where: Base-Base interactions energy: -534.125 where: short stacking energy: -241.907 Base-Backbone interact. energy: -1.224 local terms energy: -250.661741 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -56.655 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -60.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -715.158154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.158154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.158154 (E_RNA) where: Base-Base interactions energy: -477.213 where: short stacking energy: -217.197 Base-Backbone interact. energy: -1.527 local terms energy: -236.417789 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -68.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -636.868415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.868415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.868415 (E_RNA) where: Base-Base interactions energy: -420.207 where: short stacking energy: -206.028 Base-Backbone interact. energy: -2.313 local terms energy: -214.348756 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -661.335132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.335132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.335132 (E_RNA) where: Base-Base interactions energy: -435.617 where: short stacking energy: -190.407 Base-Backbone interact. energy: -1.356 local terms energy: -224.362024 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -52.584 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -56.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -604.234189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.234189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.234189 (E_RNA) where: Base-Base interactions energy: -397.903 where: short stacking energy: -178.983 Base-Backbone interact. energy: -0.889 local terms energy: -205.441863 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -466.477475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.477475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.477475 (E_RNA) where: Base-Base interactions energy: -284.110 where: short stacking energy: -137.668 Base-Backbone interact. energy: -1.038 local terms energy: -181.329896 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -31.090 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: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -487.009627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.009627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.009627 (E_RNA) where: Base-Base interactions energy: -299.456 where: short stacking energy: -168.588 Base-Backbone interact. energy: 0.503 local terms energy: -188.056562 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -38.021 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: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -401.183345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.183345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.183345 (E_RNA) where: Base-Base interactions energy: -232.783 where: short stacking energy: -113.288 Base-Backbone interact. energy: -1.569 local terms energy: -166.831553 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -25.646 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: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -252.798786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.798786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.798786 (E_RNA) where: Base-Base interactions energy: -130.284 where: short stacking energy: -73.948 Base-Backbone interact. energy: -0.297 local terms energy: -122.217912 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -4.500 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: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -220.815910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.815910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.815910 (E_RNA) where: Base-Base interactions energy: -98.953 where: short stacking energy: -74.519 Base-Backbone interact. energy: 0.360 local terms energy: -122.222792 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -25.497 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: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -765.563683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.563683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.563683 (E_RNA) where: Base-Base interactions energy: -537.879 where: short stacking energy: -215.267 Base-Backbone interact. energy: 4.690 local terms energy: -232.374397 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -66.080 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: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -710.991737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.991737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.991737 (E_RNA) where: Base-Base interactions energy: -487.807 where: short stacking energy: -219.399 Base-Backbone interact. energy: -0.803 local terms energy: -222.382451 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -63.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -649.866326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.866326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.866326 (E_RNA) where: Base-Base interactions energy: -424.051 where: short stacking energy: -186.828 Base-Backbone interact. energy: 0.204 local terms energy: -226.019107 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -53.794 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: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -658.408705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.408705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.408705 (E_RNA) where: Base-Base interactions energy: -450.048 where: short stacking energy: -205.229 Base-Backbone interact. energy: -1.977 local terms energy: -206.384006 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -526.240699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.240699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.240699 (E_RNA) where: Base-Base interactions energy: -331.267 where: short stacking energy: -156.346 Base-Backbone interact. energy: 0.487 local terms energy: -195.460048 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -477.368275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.368275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.368275 (E_RNA) where: Base-Base interactions energy: -289.379 where: short stacking energy: -150.316 Base-Backbone interact. energy: -0.422 local terms energy: -187.566558 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -452.400600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.400600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.400600 (E_RNA) where: Base-Base interactions energy: -267.085 where: short stacking energy: -143.823 Base-Backbone interact. energy: -0.304 local terms energy: -185.011063 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -404.025751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.025751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.025751 (E_RNA) where: Base-Base interactions energy: -244.225 where: short stacking energy: -124.160 Base-Backbone interact. energy: 1.813 local terms energy: -161.613028 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -27.167 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: 185 Temperature: 1.300000 Total energy: -286.080479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.080479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.080479 (E_RNA) where: Base-Base interactions energy: -150.293 where: short stacking energy: -94.528 Base-Backbone interact. energy: -1.890 local terms energy: -133.897561 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -4.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -237.321717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.321717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.321717 (E_RNA) where: Base-Base interactions energy: -107.399 where: short stacking energy: -76.017 Base-Backbone interact. energy: -1.381 local terms energy: -128.542263 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: 4.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -795.630229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.630229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.630229 (E_RNA) where: Base-Base interactions energy: -560.264 where: short stacking energy: -231.834 Base-Backbone interact. energy: -0.453 local terms energy: -234.913187 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -65.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -694.885710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.885710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.885710 (E_RNA) where: Base-Base interactions energy: -487.370 where: short stacking energy: -221.222 Base-Backbone interact. energy: -2.114 local terms energy: -205.402238 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -60.929 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: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -665.914978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.914978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.914978 (E_RNA) where: Base-Base interactions energy: -437.394 where: short stacking energy: -200.694 Base-Backbone interact. energy: -0.525 local terms energy: -227.996472 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -57.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -612.388983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.388983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.388983 (E_RNA) where: Base-Base interactions energy: -399.372 where: short stacking energy: -184.121 Base-Backbone interact. energy: 0.235 local terms energy: -213.252542 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -531.478451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.478451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.478451 (E_RNA) where: Base-Base interactions energy: -329.088 where: short stacking energy: -194.434 Base-Backbone interact. energy: -0.586 local terms energy: -201.805118 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -52.678 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: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -546.196771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.196771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.196771 (E_RNA) where: Base-Base interactions energy: -356.370 where: short stacking energy: -155.402 Base-Backbone interact. energy: -0.290 local terms energy: -189.537002 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -39.950 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: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -432.317097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.317097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.317097 (E_RNA) where: Base-Base interactions energy: -271.247 where: short stacking energy: -133.864 Base-Backbone interact. energy: -0.444 local terms energy: -160.626655 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -436.594081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.594081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.594081 (E_RNA) where: Base-Base interactions energy: -255.111 where: short stacking energy: -130.574 Base-Backbone interact. energy: 2.504 local terms energy: -183.987522 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -24.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -227.433896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.433896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.433896 (E_RNA) where: Base-Base interactions energy: -97.620 where: short stacking energy: -49.583 Base-Backbone interact. energy: -1.625 local terms energy: -128.189427 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: 4.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -213.274175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.274175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.274175 (E_RNA) where: Base-Base interactions energy: -89.290 where: short stacking energy: -72.412 Base-Backbone interact. energy: 1.863 local terms energy: -125.847216 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -4.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -801.742632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.742632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.742632 (E_RNA) where: Base-Base interactions energy: -557.668 where: short stacking energy: -227.478 Base-Backbone interact. energy: -2.068 local terms energy: -242.006344 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -66.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -707.558904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.558904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.558904 (E_RNA) where: Base-Base interactions energy: -485.896 where: short stacking energy: -210.177 Base-Backbone interact. energy: 1.798 local terms energy: -223.460465 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -55.304 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: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -658.433097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.433097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.433097 (E_RNA) where: Base-Base interactions energy: -443.201 where: short stacking energy: -208.659 Base-Backbone interact. energy: -1.035 local terms energy: -214.197285 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -53.866 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: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -604.945704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.945704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.945704 (E_RNA) where: Base-Base interactions energy: -389.658 where: short stacking energy: -207.450 Base-Backbone interact. energy: -0.349 local terms energy: -214.938906 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -52.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -508.748445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.748445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.748445 (E_RNA) where: Base-Base interactions energy: -313.908 where: short stacking energy: -169.542 Base-Backbone interact. energy: -1.312 local terms energy: -193.529041 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -30.238 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: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -538.215158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.215158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.215158 (E_RNA) where: Base-Base interactions energy: -355.668 where: short stacking energy: -166.190 Base-Backbone interact. energy: 0.231 local terms energy: -182.777840 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -479.316864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.316864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.316864 (E_RNA) where: Base-Base interactions energy: -287.185 where: short stacking energy: -137.342 Base-Backbone interact. energy: -0.718 local terms energy: -191.413848 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -397.365152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.365152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.365152 (E_RNA) where: Base-Base interactions energy: -236.874 where: short stacking energy: -126.037 Base-Backbone interact. energy: 1.963 local terms energy: -162.453840 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -211.606096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.606096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.606096 (E_RNA) where: Base-Base interactions energy: -75.183 where: short stacking energy: -57.718 Base-Backbone interact. energy: -0.733 local terms energy: -135.690110 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: 0.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -234.649749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.649749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.649749 (E_RNA) where: Base-Base interactions energy: -103.899 where: short stacking energy: -78.983 Base-Backbone interact. energy: -0.485 local terms energy: -130.265475 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: 2.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -783.785748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.785748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.785748 (E_RNA) where: Base-Base interactions energy: -545.362 where: short stacking energy: -223.065 Base-Backbone interact. energy: -1.149 local terms energy: -237.274141 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -66.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -706.424673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.424673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.424673 (E_RNA) where: Base-Base interactions energy: -468.815 where: short stacking energy: -226.849 Base-Backbone interact. energy: 0.259 local terms energy: -237.868895 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -72.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -635.533584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.533584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.533584 (E_RNA) where: Base-Base interactions energy: -416.443 where: short stacking energy: -190.944 Base-Backbone interact. energy: 0.036 local terms energy: -219.126443 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -50.789 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: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -615.640810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.640810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.640810 (E_RNA) where: Base-Base interactions energy: -393.585 where: short stacking energy: -198.736 Base-Backbone interact. energy: -2.029 local terms energy: -220.026874 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -585.853023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.853023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.853023 (E_RNA) where: Base-Base interactions energy: -385.478 where: short stacking energy: -175.239 Base-Backbone interact. energy: -0.325 local terms energy: -200.050238 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -493.090620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.090620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.090620 (E_RNA) where: Base-Base interactions energy: -286.449 where: short stacking energy: -161.027 Base-Backbone interact. energy: -1.407 local terms energy: -205.235262 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -50.921 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: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -392.666427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.666427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.666427 (E_RNA) where: Base-Base interactions energy: -221.063 where: short stacking energy: -126.814 Base-Backbone interact. energy: -0.292 local terms energy: -171.311927 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -458.448123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.448123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.448123 (E_RNA) where: Base-Base interactions energy: -308.357 where: short stacking energy: -151.720 Base-Backbone interact. energy: -0.931 local terms energy: -149.160067 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -242.995817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.995817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.995817 (E_RNA) where: Base-Base interactions energy: -108.531 where: short stacking energy: -85.222 Base-Backbone interact. energy: -0.837 local terms energy: -133.628190 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -5.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -221.088609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.088609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.088609 (E_RNA) where: Base-Base interactions energy: -98.266 where: short stacking energy: -65.885 Base-Backbone interact. energy: -1.149 local terms energy: -121.673932 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: 0.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -784.078243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.078243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.078243 (E_RNA) where: Base-Base interactions energy: -542.939 where: short stacking energy: -229.725 Base-Backbone interact. energy: -0.731 local terms energy: -240.408279 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -65.892 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: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -695.226940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.226940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.226940 (E_RNA) where: Base-Base interactions energy: -457.142 where: short stacking energy: -198.731 Base-Backbone interact. energy: -2.569 local terms energy: -235.515510 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -66.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -656.197106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.197106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.197106 (E_RNA) where: Base-Base interactions energy: -431.326 where: short stacking energy: -187.229 Base-Backbone interact. energy: -2.034 local terms energy: -222.836868 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -56.675 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: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -635.354719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.354719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.354719 (E_RNA) where: Base-Base interactions energy: -419.527 where: short stacking energy: -195.491 Base-Backbone interact. energy: -1.147 local terms energy: -214.680214 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -54.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -587.726774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.726774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.726774 (E_RNA) where: Base-Base interactions energy: -379.216 where: short stacking energy: -170.222 Base-Backbone interact. energy: -2.838 local terms energy: -205.673438 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -57.655 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: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -503.279017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.279017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.279017 (E_RNA) where: Base-Base interactions energy: -283.071 where: short stacking energy: -164.310 Base-Backbone interact. energy: -1.648 local terms energy: -218.560651 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -33.566 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: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -395.202425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.202425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.202425 (E_RNA) where: Base-Base interactions energy: -225.906 where: short stacking energy: -122.761 Base-Backbone interact. energy: -1.071 local terms energy: -168.225595 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -475.095868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.095868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.095868 (E_RNA) where: Base-Base interactions energy: -283.109 where: short stacking energy: -148.507 Base-Backbone interact. energy: -1.470 local terms energy: -190.517403 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -32.339 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: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -211.875257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.875257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.875257 (E_RNA) where: Base-Base interactions energy: -79.134 where: short stacking energy: -61.927 Base-Backbone interact. energy: -1.607 local terms energy: -131.133902 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: 5.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -225.214447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.214447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.214447 (E_RNA) where: Base-Base interactions energy: -103.603 where: short stacking energy: -74.875 Base-Backbone interact. energy: -0.394 local terms energy: -121.217016 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -8.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -786.776220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.776220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.776220 (E_RNA) where: Base-Base interactions energy: -550.461 where: short stacking energy: -236.986 Base-Backbone interact. energy: -0.781 local terms energy: -235.534490 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -58.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -719.827093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.827093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.827093 (E_RNA) where: Base-Base interactions energy: -491.434 where: short stacking energy: -224.634 Base-Backbone interact. energy: -0.716 local terms energy: -227.677551 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -66.453 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: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -646.153142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.153142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.153142 (E_RNA) where: Base-Base interactions energy: -415.666 where: short stacking energy: -185.668 Base-Backbone interact. energy: -2.258 local terms energy: -228.229765 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -48.304 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -650.843917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.843917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.843917 (E_RNA) where: Base-Base interactions energy: -444.459 where: short stacking energy: -199.058 Base-Backbone interact. energy: 3.097 local terms energy: -209.482144 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -50.111 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: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -599.081714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.081714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.081714 (E_RNA) where: Base-Base interactions energy: -406.169 where: short stacking energy: -192.866 Base-Backbone interact. energy: -0.606 local terms energy: -192.307261 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -496.239660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.239660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.239660 (E_RNA) where: Base-Base interactions energy: -303.337 where: short stacking energy: -173.467 Base-Backbone interact. energy: -0.909 local terms energy: -191.993912 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -513.965122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.965122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.965122 (E_RNA) where: Base-Base interactions energy: -332.907 where: short stacking energy: -148.146 Base-Backbone interact. energy: -0.236 local terms energy: -180.822727 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -368.622076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.622076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.622076 (E_RNA) where: Base-Base interactions energy: -243.671 where: short stacking energy: -97.253 Base-Backbone interact. energy: 3.895 local terms energy: -128.846573 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -17.163 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: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -235.591627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.591627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.591627 (E_RNA) where: Base-Base interactions energy: -83.505 where: short stacking energy: -73.910 Base-Backbone interact. energy: -2.451 local terms energy: -149.636160 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -11.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -213.449022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.449022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.449022 (E_RNA) where: Base-Base interactions energy: -88.987 where: short stacking energy: -69.161 Base-Backbone interact. energy: 2.211 local terms energy: -126.672756 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: 7.916 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: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -802.799595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.799595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.799595 (E_RNA) where: Base-Base interactions energy: -575.299 where: short stacking energy: -245.031 Base-Backbone interact. energy: -2.985 local terms energy: -224.515765 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -65.393 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: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -725.560752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.560752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.560752 (E_RNA) where: Base-Base interactions energy: -503.680 where: short stacking energy: -221.752 Base-Backbone interact. energy: -2.421 local terms energy: -219.459405 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -62.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -650.010628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.010628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.010628 (E_RNA) where: Base-Base interactions energy: -424.257 where: short stacking energy: -208.272 Base-Backbone interact. energy: -0.429 local terms energy: -225.324458 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -61.713 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: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -633.541351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.541351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.541351 (E_RNA) where: Base-Base interactions energy: -428.821 where: short stacking energy: -204.610 Base-Backbone interact. energy: -2.034 local terms energy: -202.686044 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -600.876686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.876686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.876686 (E_RNA) where: Base-Base interactions energy: -389.229 where: short stacking energy: -176.917 Base-Backbone interact. energy: -0.157 local terms energy: -211.490188 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -57.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -559.517922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.517922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.517922 (E_RNA) where: Base-Base interactions energy: -353.921 where: short stacking energy: -169.322 Base-Backbone interact. energy: 0.557 local terms energy: -206.154509 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -466.021646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.021646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.021646 (E_RNA) where: Base-Base interactions energy: -280.639 where: short stacking energy: -142.602 Base-Backbone interact. energy: -0.835 local terms energy: -184.547328 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -339.308156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.308156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.308156 (E_RNA) where: Base-Base interactions energy: -203.751 where: short stacking energy: -95.538 Base-Backbone interact. energy: -1.803 local terms energy: -133.754198 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -7.801 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: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -227.065864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.065864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.065864 (E_RNA) where: Base-Base interactions energy: -80.114 where: short stacking energy: -60.134 Base-Backbone interact. energy: -0.824 local terms energy: -146.127731 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: 1.550 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: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -234.696037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.696037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.696037 (E_RNA) where: Base-Base interactions energy: -103.335 where: short stacking energy: -73.344 Base-Backbone interact. energy: 1.186 local terms energy: -132.546200 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -5.777 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: 192 Temperature: 0.900000 Total energy: -802.083779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.083779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.083779 (E_RNA) where: Base-Base interactions energy: -561.966 where: short stacking energy: -237.730 Base-Backbone interact. energy: -1.854 local terms energy: -238.263617 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -55.651 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -65.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -731.129000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.129000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.129000 (E_RNA) where: Base-Base interactions energy: -495.235 where: short stacking energy: -241.847 Base-Backbone interact. energy: -1.018 local terms energy: -234.876906 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -65.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -656.911736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.911736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.911736 (E_RNA) where: Base-Base interactions energy: -420.555 where: short stacking energy: -214.178 Base-Backbone interact. energy: -0.590 local terms energy: -235.766283 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -69.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -622.125402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.125402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.125402 (E_RNA) where: Base-Base interactions energy: -416.321 where: short stacking energy: -191.927 Base-Backbone interact. energy: -0.504 local terms energy: -205.299594 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -38.776 tors. eta vs tors. theta energy: -45.842 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: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -557.010622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.010622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.010622 (E_RNA) where: Base-Base interactions energy: -375.569 where: short stacking energy: -160.057 Base-Backbone interact. energy: -1.172 local terms energy: -180.269989 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -565.147437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.147437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.147437 (E_RNA) where: Base-Base interactions energy: -366.409 where: short stacking energy: -170.061 Base-Backbone interact. energy: -3.267 local terms energy: -195.471565 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -50.411 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: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -470.790260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.790260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.790260 (E_RNA) where: Base-Base interactions energy: -277.842 where: short stacking energy: -155.471 Base-Backbone interact. energy: -0.904 local terms energy: -192.044861 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -328.223132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.223132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.223132 (E_RNA) where: Base-Base interactions energy: -175.416 where: short stacking energy: -101.960 Base-Backbone interact. energy: -1.068 local terms energy: -151.738585 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -12.679 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: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -244.819551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.819551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.819551 (E_RNA) where: Base-Base interactions energy: -104.997 where: short stacking energy: -85.650 Base-Backbone interact. energy: -0.744 local terms energy: -139.078107 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -11.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -203.212331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.212331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.212331 (E_RNA) where: Base-Base interactions energy: -61.585 where: short stacking energy: -60.344 Base-Backbone interact. energy: -0.038 local terms energy: -141.588841 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -5.706 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: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -799.027385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.027385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.027385 (E_RNA) where: Base-Base interactions energy: -567.258 where: short stacking energy: -239.349 Base-Backbone interact. energy: -3.518 local terms energy: -228.251172 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -67.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -742.942887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.942887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.942887 (E_RNA) where: Base-Base interactions energy: -507.837 where: short stacking energy: -217.412 Base-Backbone interact. energy: -1.970 local terms energy: -233.135099 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -61.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -617.611333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.611333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.611333 (E_RNA) where: Base-Base interactions energy: -405.227 where: short stacking energy: -210.075 Base-Backbone interact. energy: 0.024 local terms energy: -212.408002 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -56.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -606.875370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.875370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.875370 (E_RNA) where: Base-Base interactions energy: -406.866 where: short stacking energy: -186.296 Base-Backbone interact. energy: -0.502 local terms energy: -199.507424 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -549.728472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.728472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.728472 (E_RNA) where: Base-Base interactions energy: -360.298 where: short stacking energy: -172.920 Base-Backbone interact. energy: 0.091 local terms energy: -189.521577 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -574.793692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.793692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.793692 (E_RNA) where: Base-Base interactions energy: -370.972 where: short stacking energy: -165.187 Base-Backbone interact. energy: -0.417 local terms energy: -203.404859 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -453.709165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.709165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.709165 (E_RNA) where: Base-Base interactions energy: -274.114 where: short stacking energy: -155.364 Base-Backbone interact. energy: -0.355 local terms energy: -179.240265 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -349.424487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.424487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.424487 (E_RNA) where: Base-Base interactions energy: -202.806 where: short stacking energy: -106.979 Base-Backbone interact. energy: -0.579 local terms energy: -146.039830 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -19.764 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: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -221.090475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.090475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.090475 (E_RNA) where: Base-Base interactions energy: -97.638 where: short stacking energy: -91.139 Base-Backbone interact. energy: -0.080 local terms energy: -123.372335 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -204.394405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.394405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.394405 (E_RNA) where: Base-Base interactions energy: -75.351 where: short stacking energy: -61.004 Base-Backbone interact. energy: -0.616 local terms energy: -128.426897 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: 1.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -791.136269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.136269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.136269 (E_RNA) where: Base-Base interactions energy: -549.778 where: short stacking energy: -249.221 Base-Backbone interact. energy: -1.413 local terms energy: -239.945453 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -65.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -750.205987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.205987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.205987 (E_RNA) where: Base-Base interactions energy: -503.286 where: short stacking energy: -224.037 Base-Backbone interact. energy: -3.201 local terms energy: -243.719349 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -56.233 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -69.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -629.004983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.004983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.004983 (E_RNA) where: Base-Base interactions energy: -413.576 where: short stacking energy: -218.886 Base-Backbone interact. energy: -2.341 local terms energy: -213.088926 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -53.799 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: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -614.403576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.403576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.403576 (E_RNA) where: Base-Base interactions energy: -409.184 where: short stacking energy: -182.917 Base-Backbone interact. energy: 0.270 local terms energy: -205.488967 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -40.333 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: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -576.936436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.936436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.936436 (E_RNA) where: Base-Base interactions energy: -372.278 where: short stacking energy: -179.448 Base-Backbone interact. energy: -0.305 local terms energy: -204.353278 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -528.169615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.169615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.169615 (E_RNA) where: Base-Base interactions energy: -338.835 where: short stacking energy: -177.378 Base-Backbone interact. energy: 3.998 local terms energy: -193.333017 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -45.998 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: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -463.065988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.065988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.065988 (E_RNA) where: Base-Base interactions energy: -284.233 where: short stacking energy: -157.484 Base-Backbone interact. energy: -0.170 local terms energy: -178.663082 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -408.067059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.067059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.067059 (E_RNA) where: Base-Base interactions energy: -246.761 where: short stacking energy: -136.703 Base-Backbone interact. energy: 0.754 local terms energy: -162.059599 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -246.847730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.847730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.847730 (E_RNA) where: Base-Base interactions energy: -120.597 where: short stacking energy: -75.908 Base-Backbone interact. energy: -1.778 local terms energy: -124.473376 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: 4.973 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: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -221.538291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.538291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.538291 (E_RNA) where: Base-Base interactions energy: -92.816 where: short stacking energy: -70.997 Base-Backbone interact. energy: -0.514 local terms energy: -128.209186 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: 4.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -782.644437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.644437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.644437 (E_RNA) where: Base-Base interactions energy: -533.825 where: short stacking energy: -244.805 Base-Backbone interact. energy: -3.264 local terms energy: -245.555404 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -70.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -747.590424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.590424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.590424 (E_RNA) where: Base-Base interactions energy: -498.644 where: short stacking energy: -232.018 Base-Backbone interact. energy: -3.597 local terms energy: -245.348876 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -55.461 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -67.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -624.469377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.469377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.469377 (E_RNA) where: Base-Base interactions energy: -407.166 where: short stacking energy: -189.560 Base-Backbone interact. energy: -0.372 local terms energy: -216.931021 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -50.837 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: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -592.072081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.072081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.072081 (E_RNA) where: Base-Base interactions energy: -385.038 where: short stacking energy: -187.070 Base-Backbone interact. energy: -0.776 local terms energy: -206.257641 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -50.847 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: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -631.466639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.466639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.466639 (E_RNA) where: Base-Base interactions energy: -438.819 where: short stacking energy: -193.480 Base-Backbone interact. energy: 0.766 local terms energy: -193.413247 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -43.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -523.006824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.006824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.006824 (E_RNA) where: Base-Base interactions energy: -331.771 where: short stacking energy: -182.268 Base-Backbone interact. energy: -1.813 local terms energy: -189.423051 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -471.385862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.385862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.385862 (E_RNA) where: Base-Base interactions energy: -268.918 where: short stacking energy: -144.157 Base-Backbone interact. energy: -1.629 local terms energy: -200.838595 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -443.818278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.818278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.818278 (E_RNA) where: Base-Base interactions energy: -271.349 where: short stacking energy: -138.480 Base-Backbone interact. energy: 1.450 local terms energy: -173.919036 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -29.981 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: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -273.985852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.985852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.985852 (E_RNA) where: Base-Base interactions energy: -120.427 where: short stacking energy: -80.513 Base-Backbone interact. energy: -1.602 local terms energy: -151.957307 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -3.967 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: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -205.297074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.297074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.297074 (E_RNA) where: Base-Base interactions energy: -77.683 where: short stacking energy: -67.540 Base-Backbone interact. energy: 3.885 local terms energy: -131.499653 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: 0.581 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: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -776.559875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.559875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.559875 (E_RNA) where: Base-Base interactions energy: -535.128 where: short stacking energy: -235.627 Base-Backbone interact. energy: -2.210 local terms energy: -239.222299 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -63.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -732.308754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.308754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.308754 (E_RNA) where: Base-Base interactions energy: -502.511 where: short stacking energy: -231.300 Base-Backbone interact. energy: -0.370 local terms energy: -229.427645 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -61.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -626.559009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.559009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.559009 (E_RNA) where: Base-Base interactions energy: -412.630 where: short stacking energy: -198.592 Base-Backbone interact. energy: -0.656 local terms energy: -213.273257 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -54.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -611.995888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.995888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.995888 (E_RNA) where: Base-Base interactions energy: -396.383 where: short stacking energy: -204.026 Base-Backbone interact. energy: -1.466 local terms energy: -214.147082 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -61.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -574.937361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.937361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.937361 (E_RNA) where: Base-Base interactions energy: -367.345 where: short stacking energy: -157.429 Base-Backbone interact. energy: -2.437 local terms energy: -205.155171 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -534.534375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.534375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.534375 (E_RNA) where: Base-Base interactions energy: -319.544 where: short stacking energy: -162.803 Base-Backbone interact. energy: -1.062 local terms energy: -213.928039 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -479.525149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.525149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.525149 (E_RNA) where: Base-Base interactions energy: -282.655 where: short stacking energy: -134.346 Base-Backbone interact. energy: -0.633 local terms energy: -196.238085 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -461.495695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.495695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.495695 (E_RNA) where: Base-Base interactions energy: -278.778 where: short stacking energy: -159.112 Base-Backbone interact. energy: 0.157 local terms energy: -182.874267 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -40.207 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: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -252.542348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.542348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.542348 (E_RNA) where: Base-Base interactions energy: -116.944 where: short stacking energy: -80.977 Base-Backbone interact. energy: -0.710 local terms energy: -134.888388 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -5.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -217.587441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.587441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.587441 (E_RNA) where: Base-Base interactions energy: -78.740 where: short stacking energy: -73.446 Base-Backbone interact. energy: -0.406 local terms energy: -138.441083 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -786.809979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.809979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.809979 (E_RNA) where: Base-Base interactions energy: -541.216 where: short stacking energy: -233.950 Base-Backbone interact. energy: -1.344 local terms energy: -244.250695 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -66.356 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: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -730.874868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.874868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.874868 (E_RNA) where: Base-Base interactions energy: -492.205 where: short stacking energy: -207.969 Base-Backbone interact. energy: -1.796 local terms energy: -236.873565 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -60.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -647.330590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.330590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.330590 (E_RNA) where: Base-Base interactions energy: -417.202 where: short stacking energy: -203.899 Base-Backbone interact. energy: -0.016 local terms energy: -230.112702 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -61.654 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: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -604.010795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.010795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.010795 (E_RNA) where: Base-Base interactions energy: -376.807 where: short stacking energy: -178.155 Base-Backbone interact. energy: -0.407 local terms energy: -226.797008 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -53.211 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: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -527.922636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.922636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.922636 (E_RNA) where: Base-Base interactions energy: -347.722 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.627 local terms energy: -179.573007 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -523.168330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.168330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.168330 (E_RNA) where: Base-Base interactions energy: -319.960 where: short stacking energy: -178.619 Base-Backbone interact. energy: -0.443 local terms energy: -202.765617 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -54.123 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: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -489.512691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.512691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.512691 (E_RNA) where: Base-Base interactions energy: -310.411 where: short stacking energy: -155.153 Base-Backbone interact. energy: -0.427 local terms energy: -178.674708 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -465.721451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.721451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.721451 (E_RNA) where: Base-Base interactions energy: -287.551 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.230 local terms energy: -177.940364 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -278.027976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.027976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.027976 (E_RNA) where: Base-Base interactions energy: -136.728 where: short stacking energy: -49.339 Base-Backbone interact. energy: -1.425 local terms energy: -139.875776 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: 9.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -192.087500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.087500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.087500 (E_RNA) where: Base-Base interactions energy: -60.118 where: short stacking energy: -52.366 Base-Backbone interact. energy: 0.625 local terms energy: -132.594690 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -1.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -801.011133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.011133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.011133 (E_RNA) where: Base-Base interactions energy: -557.854 where: short stacking energy: -243.870 Base-Backbone interact. energy: -1.429 local terms energy: -241.728849 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -64.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -726.048345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.048345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.048345 (E_RNA) where: Base-Base interactions energy: -487.255 where: short stacking energy: -219.521 Base-Backbone interact. energy: -2.608 local terms energy: -236.185459 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -49.994 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -60.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -636.964382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.964382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.964382 (E_RNA) where: Base-Base interactions energy: -427.917 where: short stacking energy: -209.395 Base-Backbone interact. energy: -0.830 local terms energy: -208.216563 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -59.605 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: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -600.487702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.487702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.487702 (E_RNA) where: Base-Base interactions energy: -396.802 where: short stacking energy: -196.430 Base-Backbone interact. energy: -1.325 local terms energy: -202.359906 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -55.246 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: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -542.857940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.857940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.857940 (E_RNA) where: Base-Base interactions energy: -353.431 where: short stacking energy: -187.432 Base-Backbone interact. energy: -0.236 local terms energy: -189.190593 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -45.079 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: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -516.687297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.687297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.687297 (E_RNA) where: Base-Base interactions energy: -325.591 where: short stacking energy: -162.537 Base-Backbone interact. energy: -1.146 local terms energy: -189.950567 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -31.297 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: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -479.639596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.639596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.639596 (E_RNA) where: Base-Base interactions energy: -313.853 where: short stacking energy: -135.512 Base-Backbone interact. energy: -0.812 local terms energy: -164.975025 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -25.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -410.604058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.604058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.604058 (E_RNA) where: Base-Base interactions energy: -253.182 where: short stacking energy: -142.598 Base-Backbone interact. energy: 1.152 local terms energy: -158.574294 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -29.919 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: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -292.883263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.883263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.883263 (E_RNA) where: Base-Base interactions energy: -135.245 where: short stacking energy: -93.371 Base-Backbone interact. energy: -2.016 local terms energy: -155.622439 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -14.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -232.876706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.876706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.876706 (E_RNA) where: Base-Base interactions energy: -77.286 where: short stacking energy: -74.127 Base-Backbone interact. energy: -1.527 local terms energy: -154.063772 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -7.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -776.980612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.980612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.980612 (E_RNA) where: Base-Base interactions energy: -529.477 where: short stacking energy: -224.601 Base-Backbone interact. energy: 0.872 local terms energy: -248.375470 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -61.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -713.718662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.718662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.718662 (E_RNA) where: Base-Base interactions energy: -466.951 where: short stacking energy: -206.457 Base-Backbone interact. energy: -1.641 local terms energy: -245.126350 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -52.265 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -64.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -634.549409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.549409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.549409 (E_RNA) where: Base-Base interactions energy: -413.963 where: short stacking energy: -200.898 Base-Backbone interact. energy: -0.408 local terms energy: -220.177601 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -57.730 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: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -588.361669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.361669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.361669 (E_RNA) where: Base-Base interactions energy: -385.023 where: short stacking energy: -171.056 Base-Backbone interact. energy: -1.104 local terms energy: -202.234915 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -532.785390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.785390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.785390 (E_RNA) where: Base-Base interactions energy: -335.740 where: short stacking energy: -160.740 Base-Backbone interact. energy: 0.144 local terms energy: -197.189090 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -37.976 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: 199 Temperature: 1.150000 Total energy: -524.037727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.037727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.037727 (E_RNA) where: Base-Base interactions energy: -329.372 where: short stacking energy: -147.845 Base-Backbone interact. energy: -2.066 local terms energy: -192.599276 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -40.229 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: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -466.354504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.354504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.354504 (E_RNA) where: Base-Base interactions energy: -277.695 where: short stacking energy: -137.001 Base-Backbone interact. energy: -0.629 local terms energy: -188.030412 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -416.369950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.369950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.369950 (E_RNA) where: Base-Base interactions energy: -241.436 where: short stacking energy: -142.479 Base-Backbone interact. energy: -0.771 local terms energy: -174.163474 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -276.209242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.209242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.209242 (E_RNA) where: Base-Base interactions energy: -127.054 where: short stacking energy: -76.530 Base-Backbone interact. energy: -0.900 local terms energy: -148.254971 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -218.855744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.855744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.855744 (E_RNA) where: Base-Base interactions energy: -97.232 where: short stacking energy: -58.987 Base-Backbone interact. energy: -0.712 local terms energy: -120.911250 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: 3.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -783.126819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.126819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.126819 (E_RNA) where: Base-Base interactions energy: -530.047 where: short stacking energy: -232.608 Base-Backbone interact. energy: -1.322 local terms energy: -251.758191 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -53.820 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -62.044 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: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -716.188922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.188922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.188922 (E_RNA) where: Base-Base interactions energy: -472.779 where: short stacking energy: -216.424 Base-Backbone interact. energy: 1.114 local terms energy: -244.524373 where: bonds (distance) C4'-P energy: -51.455 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -65.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -632.613027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.613027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.613027 (E_RNA) where: Base-Base interactions energy: -415.484 where: short stacking energy: -210.334 Base-Backbone interact. energy: -1.276 local terms energy: -215.853406 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -34.254 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: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -588.429757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.429757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.429757 (E_RNA) where: Base-Base interactions energy: -374.561 where: short stacking energy: -176.497 Base-Backbone interact. energy: -2.590 local terms energy: -211.278671 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -48.266 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: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -526.225523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.225523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.225523 (E_RNA) where: Base-Base interactions energy: -328.144 where: short stacking energy: -155.017 Base-Backbone interact. energy: 1.000 local terms energy: -199.081363 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -40.624 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: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -528.432762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.432762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.432762 (E_RNA) where: Base-Base interactions energy: -322.096 where: short stacking energy: -175.265 Base-Backbone interact. energy: -0.264 local terms energy: -206.072965 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -474.145444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.145444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.145444 (E_RNA) where: Base-Base interactions energy: -313.954 where: short stacking energy: -150.443 Base-Backbone interact. energy: -1.253 local terms energy: -158.938561 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -31.232 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: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -396.806218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.806218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.806218 (E_RNA) where: Base-Base interactions energy: -224.588 where: short stacking energy: -128.489 Base-Backbone interact. energy: 2.199 local terms energy: -174.417609 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -24.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -309.679252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.679252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.679252 (E_RNA) where: Base-Base interactions energy: -167.534 where: short stacking energy: -87.551 Base-Backbone interact. energy: 0.167 local terms energy: -142.312027 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -11.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -209.212565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.212565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.212565 (E_RNA) where: Base-Base interactions energy: -73.780 where: short stacking energy: -61.960 Base-Backbone interact. energy: 0.463 local terms energy: -135.896200 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -4.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -781.343551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.343551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.343551 (E_RNA) where: Base-Base interactions energy: -548.074 where: short stacking energy: -224.426 Base-Backbone interact. energy: -0.502 local terms energy: -232.767320 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -63.893 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: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -712.313414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.313414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.313414 (E_RNA) where: Base-Base interactions energy: -476.334 where: short stacking energy: -218.061 Base-Backbone interact. energy: -2.252 local terms energy: -233.727477 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -69.131 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: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -620.374503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.374503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.374503 (E_RNA) where: Base-Base interactions energy: -390.885 where: short stacking energy: -200.805 Base-Backbone interact. energy: -0.864 local terms energy: -228.626340 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -60.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -569.979703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.979703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.979703 (E_RNA) where: Base-Base interactions energy: -364.641 where: short stacking energy: -185.124 Base-Backbone interact. energy: -1.013 local terms energy: -204.325620 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -590.575999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.575999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.575999 (E_RNA) where: Base-Base interactions energy: -376.307 where: short stacking energy: -168.666 Base-Backbone interact. energy: -1.099 local terms energy: -213.169705 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -58.265 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -496.147492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.147492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.147492 (E_RNA) where: Base-Base interactions energy: -307.119 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.810 local terms energy: -188.219307 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -24.361 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: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -512.528441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.528441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.528441 (E_RNA) where: Base-Base interactions energy: -321.358 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.395 local terms energy: -190.775259 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -43.683 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: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -430.309629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.309629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.309629 (E_RNA) where: Base-Base interactions energy: -256.880 where: short stacking energy: -135.531 Base-Backbone interact. energy: -1.500 local terms energy: -171.929482 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -293.515398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.515398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.515398 (E_RNA) where: Base-Base interactions energy: -154.425 where: short stacking energy: -105.991 Base-Backbone interact. energy: -0.999 local terms energy: -138.091226 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -13.161 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: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -235.442896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.442896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.442896 (E_RNA) where: Base-Base interactions energy: -104.141 where: short stacking energy: -81.845 Base-Backbone interact. energy: -0.366 local terms energy: -130.935898 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -20.599 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: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -784.405219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.405219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.405219 (E_RNA) where: Base-Base interactions energy: -540.542 where: short stacking energy: -236.045 Base-Backbone interact. energy: -2.338 local terms energy: -241.524701 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -38.722 tors. eta vs tors. theta energy: -61.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -733.113618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.113618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.113618 (E_RNA) where: Base-Base interactions energy: -496.525 where: short stacking energy: -232.806 Base-Backbone interact. energy: -0.971 local terms energy: -235.618256 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -68.175 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: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -635.610198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.610198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.610198 (E_RNA) where: Base-Base interactions energy: -400.550 where: short stacking energy: -199.618 Base-Backbone interact. energy: 1.733 local terms energy: -236.793300 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -54.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -615.568432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.568432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.568432 (E_RNA) where: Base-Base interactions energy: -414.945 where: short stacking energy: -199.229 Base-Backbone interact. energy: -0.005 local terms energy: -200.617604 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -46.424 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: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -580.607000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.607000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.607000 (E_RNA) where: Base-Base interactions energy: -372.263 where: short stacking energy: -176.381 Base-Backbone interact. energy: -0.313 local terms energy: -208.030937 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -535.606292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.606292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.606292 (E_RNA) where: Base-Base interactions energy: -330.337 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.454 local terms energy: -204.815621 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -50.359 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -523.513153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.513153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.513153 (E_RNA) where: Base-Base interactions energy: -326.590 where: short stacking energy: -170.608 Base-Backbone interact. energy: -1.291 local terms energy: -195.631837 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -463.529504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.529504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.529504 (E_RNA) where: Base-Base interactions energy: -294.910 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.494 local terms energy: -168.124667 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -288.263977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.263977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.263977 (E_RNA) where: Base-Base interactions energy: -138.501 where: short stacking energy: -83.162 Base-Backbone interact. energy: 0.172 local terms energy: -149.934656 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -6.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -232.102079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.102079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.102079 (E_RNA) where: Base-Base interactions energy: -111.650 where: short stacking energy: -77.779 Base-Backbone interact. energy: -0.079 local terms energy: -120.373281 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: 1.790 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: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -772.614979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.614979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.614979 (E_RNA) where: Base-Base interactions energy: -523.407 where: short stacking energy: -241.857 Base-Backbone interact. energy: 0.507 local terms energy: -249.714606 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -64.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -698.750987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.750987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.750987 (E_RNA) where: Base-Base interactions energy: -460.068 where: short stacking energy: -204.486 Base-Backbone interact. energy: 0.112 local terms energy: -238.795150 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -62.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -616.105036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.105036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.105036 (E_RNA) where: Base-Base interactions energy: -394.010 where: short stacking energy: -205.135 Base-Backbone interact. energy: -0.745 local terms energy: -221.350527 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -54.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -577.849888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.849888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.849888 (E_RNA) where: Base-Base interactions energy: -368.710 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.130 local terms energy: -209.010419 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -41.637 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: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -583.739761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.739761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.739761 (E_RNA) where: Base-Base interactions energy: -411.618 where: short stacking energy: -174.666 Base-Backbone interact. energy: -0.903 local terms energy: -171.218278 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -39.198 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: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -530.013420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.013420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.013420 (E_RNA) where: Base-Base interactions energy: -324.018 where: short stacking energy: -158.569 Base-Backbone interact. energy: -1.738 local terms energy: -204.257644 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -47.190 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: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -500.487681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.487681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.487681 (E_RNA) where: Base-Base interactions energy: -320.689 where: short stacking energy: -158.938 Base-Backbone interact. energy: -1.534 local terms energy: -178.263891 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -459.399670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.399670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.399670 (E_RNA) where: Base-Base interactions energy: -277.143 where: short stacking energy: -140.644 Base-Backbone interact. energy: -0.416 local terms energy: -181.840435 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -310.418557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.418557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.418557 (E_RNA) where: Base-Base interactions energy: -159.851 where: short stacking energy: -86.189 Base-Backbone interact. energy: -1.889 local terms energy: -148.678106 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -14.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -243.814863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.814863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.814863 (E_RNA) where: Base-Base interactions energy: -109.548 where: short stacking energy: -64.586 Base-Backbone interact. energy: -0.166 local terms energy: -134.100394 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: 5.500 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: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -766.902350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.902350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.902350 (E_RNA) where: Base-Base interactions energy: -508.377 where: short stacking energy: -241.699 Base-Backbone interact. energy: -0.324 local terms energy: -258.201504 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -71.053 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: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -700.440332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.440332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.440332 (E_RNA) where: Base-Base interactions energy: -455.005 where: short stacking energy: -208.991 Base-Backbone interact. energy: 0.698 local terms energy: -246.133304 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -65.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -625.308466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.308466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.308466 (E_RNA) where: Base-Base interactions energy: -396.089 where: short stacking energy: -203.023 Base-Backbone interact. energy: -0.403 local terms energy: -228.816345 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -56.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -597.465431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.465431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.465431 (E_RNA) where: Base-Base interactions energy: -391.248 where: short stacking energy: -179.905 Base-Backbone interact. energy: -0.816 local terms energy: -205.401508 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -592.831799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.831799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.831799 (E_RNA) where: Base-Base interactions energy: -388.368 where: short stacking energy: -183.564 Base-Backbone interact. energy: -0.714 local terms energy: -203.749688 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -53.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -571.354595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.354595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.354595 (E_RNA) where: Base-Base interactions energy: -375.264 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.686 local terms energy: -195.404666 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -46.455 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: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -480.827707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.827707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.827707 (E_RNA) where: Base-Base interactions energy: -307.652 where: short stacking energy: -144.653 Base-Backbone interact. energy: 0.549 local terms energy: -173.724892 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -18.807 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: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -464.506785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.506785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.506785 (E_RNA) where: Base-Base interactions energy: -277.412 where: short stacking energy: -146.025 Base-Backbone interact. energy: -0.129 local terms energy: -186.965099 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -32.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -339.704710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.704710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.704710 (E_RNA) where: Base-Base interactions energy: -169.052 where: short stacking energy: -95.562 Base-Backbone interact. energy: -1.031 local terms energy: -169.621590 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -20.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -266.815676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.815676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.815676 (E_RNA) where: Base-Base interactions energy: -124.527 where: short stacking energy: -71.930 Base-Backbone interact. energy: -0.599 local terms energy: -141.688981 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -6.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -777.886568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.886568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.886568 (E_RNA) where: Base-Base interactions energy: -529.083 where: short stacking energy: -241.258 Base-Backbone interact. energy: -1.413 local terms energy: -247.390565 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -67.441 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: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -699.960451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.960451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.960451 (E_RNA) where: Base-Base interactions energy: -466.799 where: short stacking energy: -210.512 Base-Backbone interact. energy: -2.998 local terms energy: -230.163362 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -51.061 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -64.706 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: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -615.666918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.666918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.666918 (E_RNA) where: Base-Base interactions energy: -396.774 where: short stacking energy: -177.087 Base-Backbone interact. energy: -0.887 local terms energy: -218.006216 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -47.922 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -49.299 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: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -635.755128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.755128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.755128 (E_RNA) where: Base-Base interactions energy: -417.518 where: short stacking energy: -182.812 Base-Backbone interact. energy: -1.825 local terms energy: -216.412108 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -53.167 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: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -558.687572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.687572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.687572 (E_RNA) where: Base-Base interactions energy: -364.478 where: short stacking energy: -176.379 Base-Backbone interact. energy: 2.587 local terms energy: -196.796562 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -563.353935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.353935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.353935 (E_RNA) where: Base-Base interactions energy: -365.708 where: short stacking energy: -176.082 Base-Backbone interact. energy: -0.149 local terms energy: -197.496368 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -458.239783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.239783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.239783 (E_RNA) where: Base-Base interactions energy: -271.181 where: short stacking energy: -126.603 Base-Backbone interact. energy: -0.746 local terms energy: -186.312274 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -33.172 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: 205 Temperature: 1.250000 Total energy: -462.400107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.400107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.400107 (E_RNA) where: Base-Base interactions energy: -291.049 where: short stacking energy: -145.879 Base-Backbone interact. energy: -0.535 local terms energy: -170.815939 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -31.090 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: 205 Temperature: 1.300000 Total energy: -285.803979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.803979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.803979 (E_RNA) where: Base-Base interactions energy: -150.576 where: short stacking energy: -94.609 Base-Backbone interact. energy: -0.694 local terms energy: -134.533488 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -0.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -206.696948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.696948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.696948 (E_RNA) where: Base-Base interactions energy: -63.979 where: short stacking energy: -63.587 Base-Backbone interact. energy: -0.000 local terms energy: -142.717252 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -1.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -764.652844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.652844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.652844 (E_RNA) where: Base-Base interactions energy: -525.629 where: short stacking energy: -228.733 Base-Backbone interact. energy: 2.087 local terms energy: -241.110800 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -63.108 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: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -696.992824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.992824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.992824 (E_RNA) where: Base-Base interactions energy: -464.454 where: short stacking energy: -213.589 Base-Backbone interact. energy: -0.887 local terms energy: -231.651290 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -34.484 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: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -649.263580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.263580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.263580 (E_RNA) where: Base-Base interactions energy: -435.894 where: short stacking energy: -199.842 Base-Backbone interact. energy: 1.901 local terms energy: -215.271283 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -47.572 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: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -620.015751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.015751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.015751 (E_RNA) where: Base-Base interactions energy: -394.194 where: short stacking energy: -183.896 Base-Backbone interact. energy: -2.164 local terms energy: -223.658482 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -43.171 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -588.044723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.044723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.044723 (E_RNA) where: Base-Base interactions energy: -386.848 where: short stacking energy: -171.512 Base-Backbone interact. energy: -0.289 local terms energy: -200.907146 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -561.406746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.406746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.406746 (E_RNA) where: Base-Base interactions energy: -366.185 where: short stacking energy: -172.383 Base-Backbone interact. energy: 0.528 local terms energy: -195.749935 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -467.981083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.981083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.981083 (E_RNA) where: Base-Base interactions energy: -295.800 where: short stacking energy: -146.796 Base-Backbone interact. energy: 1.476 local terms energy: -173.657130 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -30.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -452.033783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.033783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.033783 (E_RNA) where: Base-Base interactions energy: -279.579 where: short stacking energy: -141.533 Base-Backbone interact. energy: -0.508 local terms energy: -171.947218 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -301.442760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.442760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.442760 (E_RNA) where: Base-Base interactions energy: -149.915 where: short stacking energy: -96.971 Base-Backbone interact. energy: -0.691 local terms energy: -150.836878 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -2.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -204.229267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.229267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.229267 (E_RNA) where: Base-Base interactions energy: -74.790 where: short stacking energy: -69.100 Base-Backbone interact. energy: -0.423 local terms energy: -129.016623 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: 0.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -772.028978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.028978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.028978 (E_RNA) where: Base-Base interactions energy: -523.889 where: short stacking energy: -227.553 Base-Backbone interact. energy: -2.633 local terms energy: -245.507064 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -61.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -691.962413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.962413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.962413 (E_RNA) where: Base-Base interactions energy: -459.341 where: short stacking energy: -196.516 Base-Backbone interact. energy: -3.103 local terms energy: -229.518986 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -54.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -663.684872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.684872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.684872 (E_RNA) where: Base-Base interactions energy: -431.143 where: short stacking energy: -189.924 Base-Backbone interact. energy: -0.916 local terms energy: -231.625353 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -53.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -588.558808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.558808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.558808 (E_RNA) where: Base-Base interactions energy: -381.550 where: short stacking energy: -195.840 Base-Backbone interact. energy: -0.895 local terms energy: -206.114334 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -581.681367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.681367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.681367 (E_RNA) where: Base-Base interactions energy: -384.752 where: short stacking energy: -184.748 Base-Backbone interact. energy: 1.637 local terms energy: -198.565965 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -548.816692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.816692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.816692 (E_RNA) where: Base-Base interactions energy: -359.683 where: short stacking energy: -165.022 Base-Backbone interact. energy: 0.259 local terms energy: -189.393012 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -23.589 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: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -450.397406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.397406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.397406 (E_RNA) where: Base-Base interactions energy: -288.238 where: short stacking energy: -154.460 Base-Backbone interact. energy: 0.108 local terms energy: -162.268300 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -437.745602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.745602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.745602 (E_RNA) where: Base-Base interactions energy: -265.211 where: short stacking energy: -135.213 Base-Backbone interact. energy: -0.784 local terms energy: -171.750287 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -309.006442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.006442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.006442 (E_RNA) where: Base-Base interactions energy: -156.317 where: short stacking energy: -96.922 Base-Backbone interact. energy: -1.066 local terms energy: -151.624232 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -18.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -193.645738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.645738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.645738 (E_RNA) where: Base-Base interactions energy: -52.574 where: short stacking energy: -46.613 Base-Backbone interact. energy: -1.158 local terms energy: -139.913877 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: 4.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -771.009386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.009386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.009386 (E_RNA) where: Base-Base interactions energy: -531.576 where: short stacking energy: -232.754 Base-Backbone interact. energy: -1.068 local terms energy: -238.365407 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -66.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -693.552708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.552708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.552708 (E_RNA) where: Base-Base interactions energy: -457.396 where: short stacking energy: -221.976 Base-Backbone interact. energy: -1.716 local terms energy: -234.440768 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -68.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -671.804952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.804952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.804952 (E_RNA) where: Base-Base interactions energy: -455.173 where: short stacking energy: -194.407 Base-Backbone interact. energy: -2.313 local terms energy: -214.319364 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -619.385880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.385880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.385880 (E_RNA) where: Base-Base interactions energy: -392.170 where: short stacking energy: -208.482 Base-Backbone interact. energy: -0.084 local terms energy: -227.131816 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -50.580 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -58.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -594.578039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.578039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.578039 (E_RNA) where: Base-Base interactions energy: -385.718 where: short stacking energy: -180.123 Base-Backbone interact. energy: -2.371 local terms energy: -206.488577 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -562.243373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.243373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.243373 (E_RNA) where: Base-Base interactions energy: -364.247 where: short stacking energy: -172.881 Base-Backbone interact. energy: -0.473 local terms energy: -197.522682 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -451.703178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.703178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.703178 (E_RNA) where: Base-Base interactions energy: -298.058 where: short stacking energy: -153.879 Base-Backbone interact. energy: 6.582 local terms energy: -160.227080 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -32.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -426.287909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.287909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.287909 (E_RNA) where: Base-Base interactions energy: -262.466 where: short stacking energy: -123.965 Base-Backbone interact. energy: -0.425 local terms energy: -163.396470 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -21.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -282.459616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.459616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.459616 (E_RNA) where: Base-Base interactions energy: -148.599 where: short stacking energy: -88.283 Base-Backbone interact. energy: -0.297 local terms energy: -133.563899 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: 3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -205.325838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.325838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.325838 (E_RNA) where: Base-Base interactions energy: -75.088 where: short stacking energy: -57.458 Base-Backbone interact. energy: -0.661 local terms energy: -129.577221 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: 4.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -774.288788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.288788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.288788 (E_RNA) where: Base-Base interactions energy: -538.583 where: short stacking energy: -230.686 Base-Backbone interact. energy: -1.184 local terms energy: -234.521695 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -52.931 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -65.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -675.975048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.975048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.975048 (E_RNA) where: Base-Base interactions energy: -444.802 where: short stacking energy: -222.852 Base-Backbone interact. energy: -0.470 local terms energy: -230.703079 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -54.633 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -61.770 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: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -651.057713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.057713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.057713 (E_RNA) where: Base-Base interactions energy: -452.881 where: short stacking energy: -202.782 Base-Backbone interact. energy: 0.345 local terms energy: -198.521662 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -58.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -634.087078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.087078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.087078 (E_RNA) where: Base-Base interactions energy: -415.976 where: short stacking energy: -199.996 Base-Backbone interact. energy: -1.111 local terms energy: -216.999950 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -53.378 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: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -598.507699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.507699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.507699 (E_RNA) where: Base-Base interactions energy: -373.768 where: short stacking energy: -185.002 Base-Backbone interact. energy: -0.431 local terms energy: -224.308387 where: bonds (distance) C4'-P energy: -51.238 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -503.136672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.136672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.136672 (E_RNA) where: Base-Base interactions energy: -305.898 where: short stacking energy: -157.081 Base-Backbone interact. energy: -0.971 local terms energy: -196.267771 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -39.830 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: 209 Temperature: 1.200000 Total energy: -510.039458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.039458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.039458 (E_RNA) where: Base-Base interactions energy: -336.854 where: short stacking energy: -154.638 Base-Backbone interact. energy: 1.486 local terms energy: -174.671354 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -29.208 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: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -391.401106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.401106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.401106 (E_RNA) where: Base-Base interactions energy: -219.558 where: short stacking energy: -109.609 Base-Backbone interact. energy: -1.011 local terms energy: -170.832518 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -28.745 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: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -328.605562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.605562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.605562 (E_RNA) where: Base-Base interactions energy: -190.580 where: short stacking energy: -116.489 Base-Backbone interact. energy: -1.069 local terms energy: -136.955958 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -14.730 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: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -242.794133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.794133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.794133 (E_RNA) where: Base-Base interactions energy: -92.764 where: short stacking energy: -66.266 Base-Backbone interact. energy: -1.698 local terms energy: -148.331848 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -6.640 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: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -785.982917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.982917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.982917 (E_RNA) where: Base-Base interactions energy: -550.407 where: short stacking energy: -232.400 Base-Backbone interact. energy: 1.970 local terms energy: -237.545353 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -55.166 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -63.671 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: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -692.984262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.984262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.984262 (E_RNA) where: Base-Base interactions energy: -458.098 where: short stacking energy: -207.147 Base-Backbone interact. energy: -2.703 local terms energy: -232.183250 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -663.484748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.484748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.484748 (E_RNA) where: Base-Base interactions energy: -434.796 where: short stacking energy: -208.597 Base-Backbone interact. energy: -0.954 local terms energy: -227.734505 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -63.817 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: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -659.309750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.309750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.309750 (E_RNA) where: Base-Base interactions energy: -444.344 where: short stacking energy: -197.808 Base-Backbone interact. energy: -0.874 local terms energy: -214.092030 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -56.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -594.987179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.987179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.987179 (E_RNA) where: Base-Base interactions energy: -380.588 where: short stacking energy: -189.106 Base-Backbone interact. energy: -1.755 local terms energy: -212.644343 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -501.062345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.062345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.062345 (E_RNA) where: Base-Base interactions energy: -322.596 where: short stacking energy: -165.503 Base-Backbone interact. energy: 1.705 local terms energy: -180.170701 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -33.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -459.151658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.151658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.151658 (E_RNA) where: Base-Base interactions energy: -285.149 where: short stacking energy: -133.711 Base-Backbone interact. energy: 1.270 local terms energy: -175.272965 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -30.660 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: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -458.339921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.339921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.339921 (E_RNA) where: Base-Base interactions energy: -281.745 where: short stacking energy: -148.896 Base-Backbone interact. energy: -1.493 local terms energy: -175.101914 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -308.111902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.111902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.111902 (E_RNA) where: Base-Base interactions energy: -159.386 where: short stacking energy: -96.288 Base-Backbone interact. energy: 0.443 local terms energy: -149.169184 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -12.291 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: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -217.032042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.032042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.032042 (E_RNA) where: Base-Base interactions energy: -80.540 where: short stacking energy: -70.479 Base-Backbone interact. energy: -0.575 local terms energy: -135.916653 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -2.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -788.772095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.772095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.772095 (E_RNA) where: Base-Base interactions energy: -543.006 where: short stacking energy: -237.853 Base-Backbone interact. energy: -0.523 local terms energy: -245.242801 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -67.797 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: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -685.242915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.242915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.242915 (E_RNA) where: Base-Base interactions energy: -453.252 where: short stacking energy: -217.668 Base-Backbone interact. energy: 2.323 local terms energy: -234.314855 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -63.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -690.600896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.600896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.600896 (E_RNA) where: Base-Base interactions energy: -468.740 where: short stacking energy: -205.924 Base-Backbone interact. energy: -1.227 local terms energy: -220.634287 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -59.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -668.730908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.730908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.730908 (E_RNA) where: Base-Base interactions energy: -442.449 where: short stacking energy: -190.478 Base-Backbone interact. energy: -1.796 local terms energy: -224.486283 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -58.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -570.616092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.616092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.616092 (E_RNA) where: Base-Base interactions energy: -377.936 where: short stacking energy: -180.085 Base-Backbone interact. energy: -2.053 local terms energy: -190.626940 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -513.623242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.623242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.623242 (E_RNA) where: Base-Base interactions energy: -338.682 where: short stacking energy: -161.394 Base-Backbone interact. energy: -0.458 local terms energy: -174.483580 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -37.422 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: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -498.994885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.994885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.994885 (E_RNA) where: Base-Base interactions energy: -314.859 where: short stacking energy: -138.933 Base-Backbone interact. energy: -0.394 local terms energy: -183.741802 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -450.243447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.243447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.243447 (E_RNA) where: Base-Base interactions energy: -279.738 where: short stacking energy: -154.448 Base-Backbone interact. energy: 0.494 local terms energy: -170.999793 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -30.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -335.315263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.315263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.315263 (E_RNA) where: Base-Base interactions energy: -190.924 where: short stacking energy: -115.192 Base-Backbone interact. energy: -0.215 local terms energy: -144.176271 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -21.736 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: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -208.552326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.552326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.552326 (E_RNA) where: Base-Base interactions energy: -63.817 where: short stacking energy: -61.675 Base-Backbone interact. energy: -1.372 local terms energy: -143.363780 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: 0.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -764.146325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.146325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.146325 (E_RNA) where: Base-Base interactions energy: -523.066 where: short stacking energy: -227.192 Base-Backbone interact. energy: -0.493 local terms energy: -240.587751 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -68.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -667.612906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.612906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.612906 (E_RNA) where: Base-Base interactions energy: -445.036 where: short stacking energy: -216.565 Base-Backbone interact. energy: 3.085 local terms energy: -225.661833 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -58.859 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: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -704.385997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.385997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.385997 (E_RNA) where: Base-Base interactions energy: -494.250 where: short stacking energy: -199.834 Base-Backbone interact. energy: -1.119 local terms energy: -209.016866 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -62.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -666.244939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.244939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.244939 (E_RNA) where: Base-Base interactions energy: -442.080 where: short stacking energy: -210.999 Base-Backbone interact. energy: -2.881 local terms energy: -221.283184 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -57.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -563.682841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.682841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.682841 (E_RNA) where: Base-Base interactions energy: -365.221 where: short stacking energy: -180.239 Base-Backbone interact. energy: -1.304 local terms energy: -197.157736 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -529.273174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.273174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.273174 (E_RNA) where: Base-Base interactions energy: -322.517 where: short stacking energy: -160.951 Base-Backbone interact. energy: 0.319 local terms energy: -207.074706 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -41.547 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: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -471.025990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.025990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.025990 (E_RNA) where: Base-Base interactions energy: -291.012 where: short stacking energy: -143.130 Base-Backbone interact. energy: -1.352 local terms energy: -178.661779 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -30.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -390.432416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.432416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.432416 (E_RNA) where: Base-Base interactions energy: -251.912 where: short stacking energy: -116.973 Base-Backbone interact. energy: -0.469 local terms energy: -138.052021 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -14.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -379.399390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.399390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.399390 (E_RNA) where: Base-Base interactions energy: -227.196 where: short stacking energy: -111.732 Base-Backbone interact. energy: -1.797 local terms energy: -150.405800 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -21.763 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: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -212.219174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.219174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.219174 (E_RNA) where: Base-Base interactions energy: -81.455 where: short stacking energy: -68.564 Base-Backbone interact. energy: 0.162 local terms energy: -130.925472 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: 6.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -775.107936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.107936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.107936 (E_RNA) where: Base-Base interactions energy: -530.501 where: short stacking energy: -227.326 Base-Backbone interact. energy: -1.549 local terms energy: -243.057523 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -40.667 tors. eta vs tors. theta energy: -67.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -722.519590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.519590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.519590 (E_RNA) where: Base-Base interactions energy: -485.760 where: short stacking energy: -216.051 Base-Backbone interact. energy: -3.309 local terms energy: -233.450528 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -65.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -654.255232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.255232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.255232 (E_RNA) where: Base-Base interactions energy: -420.185 where: short stacking energy: -210.712 Base-Backbone interact. energy: -1.354 local terms energy: -232.716434 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -55.433 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -56.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -680.615429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.615429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.615429 (E_RNA) where: Base-Base interactions energy: -464.341 where: short stacking energy: -205.073 Base-Backbone interact. energy: -1.103 local terms energy: -215.171248 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -54.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -564.123019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.123019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.123019 (E_RNA) where: Base-Base interactions energy: -371.153 where: short stacking energy: -171.912 Base-Backbone interact. energy: 0.133 local terms energy: -193.103243 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -522.288915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.288915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.288915 (E_RNA) where: Base-Base interactions energy: -336.724 where: short stacking energy: -174.763 Base-Backbone interact. energy: -0.701 local terms energy: -184.863820 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -476.447729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.447729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.447729 (E_RNA) where: Base-Base interactions energy: -288.950 where: short stacking energy: -144.359 Base-Backbone interact. energy: -0.659 local terms energy: -186.838795 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -36.194 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: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -385.709299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.709299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.709299 (E_RNA) where: Base-Base interactions energy: -224.046 where: short stacking energy: -117.940 Base-Backbone interact. energy: 1.925 local terms energy: -163.588389 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -24.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -302.995308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.995308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.995308 (E_RNA) where: Base-Base interactions energy: -152.258 where: short stacking energy: -85.820 Base-Backbone interact. energy: -0.325 local terms energy: -150.411623 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -29.059 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: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -209.198738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.198738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.198738 (E_RNA) where: Base-Base interactions energy: -87.609 where: short stacking energy: -75.236 Base-Backbone interact. energy: 0.085 local terms energy: -121.674834 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -780.461075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.461075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.461075 (E_RNA) where: Base-Base interactions energy: -530.706 where: short stacking energy: -242.003 Base-Backbone interact. energy: -1.571 local terms energy: -248.183880 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -65.893 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: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -722.112978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.112978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.112978 (E_RNA) where: Base-Base interactions energy: -512.602 where: short stacking energy: -212.055 Base-Backbone interact. energy: -2.834 local terms energy: -206.676650 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -63.947 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: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -649.174006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.174006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.174006 (E_RNA) where: Base-Base interactions energy: -441.078 where: short stacking energy: -185.741 Base-Backbone interact. energy: -0.933 local terms energy: -207.162941 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -615.015035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.015035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.015035 (E_RNA) where: Base-Base interactions energy: -398.062 where: short stacking energy: -206.025 Base-Backbone interact. energy: -0.162 local terms energy: -216.791216 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -61.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -620.616126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.616126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.616126 (E_RNA) where: Base-Base interactions energy: -400.905 where: short stacking energy: -192.753 Base-Backbone interact. energy: -1.056 local terms energy: -218.654659 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -26.490 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: 214 Temperature: 1.150000 Total energy: -508.843365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.843365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.843365 (E_RNA) where: Base-Base interactions energy: -323.324 where: short stacking energy: -157.235 Base-Backbone interact. energy: 1.247 local terms energy: -186.766387 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -44.062 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: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -508.361249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.361249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.361249 (E_RNA) where: Base-Base interactions energy: -326.166 where: short stacking energy: -148.520 Base-Backbone interact. energy: -0.239 local terms energy: -181.956006 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -41.247 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: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -407.512652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.512652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.512652 (E_RNA) where: Base-Base interactions energy: -237.101 where: short stacking energy: -135.243 Base-Backbone interact. energy: 0.099 local terms energy: -170.510246 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -17.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -344.422859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.422859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.422859 (E_RNA) where: Base-Base interactions energy: -196.243 where: short stacking energy: -95.522 Base-Backbone interact. energy: -0.843 local terms energy: -147.336963 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -5.291 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: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -207.054609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.054609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.054609 (E_RNA) where: Base-Base interactions energy: -67.022 where: short stacking energy: -63.481 Base-Backbone interact. energy: -0.568 local terms energy: -139.464277 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: 1.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -766.571354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.571354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.571354 (E_RNA) where: Base-Base interactions energy: -528.522 where: short stacking energy: -232.501 Base-Backbone interact. energy: -0.910 local terms energy: -237.138839 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -63.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -744.595568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.595568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.595568 (E_RNA) where: Base-Base interactions energy: -502.994 where: short stacking energy: -216.025 Base-Backbone interact. energy: -1.310 local terms energy: -240.291819 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -66.632 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: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -651.746473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.746473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.746473 (E_RNA) where: Base-Base interactions energy: -436.624 where: short stacking energy: -193.683 Base-Backbone interact. energy: 1.230 local terms energy: -216.353090 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -30.761 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: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -605.662548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.662548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.662548 (E_RNA) where: Base-Base interactions energy: -386.398 where: short stacking energy: -207.619 Base-Backbone interact. energy: 0.932 local terms energy: -220.196173 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -56.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -614.274404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.274404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.274404 (E_RNA) where: Base-Base interactions energy: -397.776 where: short stacking energy: -200.952 Base-Backbone interact. energy: -1.207 local terms energy: -215.290743 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -55.214 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: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -514.188611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.188611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.188611 (E_RNA) where: Base-Base interactions energy: -336.378 where: short stacking energy: -156.812 Base-Backbone interact. energy: -0.671 local terms energy: -177.138942 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -501.304313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.304313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.304313 (E_RNA) where: Base-Base interactions energy: -326.799 where: short stacking energy: -152.506 Base-Backbone interact. energy: -1.626 local terms energy: -172.878717 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -34.644 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: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -323.787581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.787581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.787581 (E_RNA) where: Base-Base interactions energy: -169.473 where: short stacking energy: -97.061 Base-Backbone interact. energy: -1.907 local terms energy: -152.406927 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -12.319 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: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -329.436649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.436649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.436649 (E_RNA) where: Base-Base interactions energy: -188.206 where: short stacking energy: -84.481 Base-Backbone interact. energy: 1.101 local terms energy: -142.331660 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -9.928 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: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -208.169958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.169958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.169958 (E_RNA) where: Base-Base interactions energy: -79.565 where: short stacking energy: -70.993 Base-Backbone interact. energy: -0.077 local terms energy: -128.527831 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -2.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -767.643265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.643265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.643265 (E_RNA) where: Base-Base interactions energy: -546.847 where: short stacking energy: -230.804 Base-Backbone interact. energy: -0.448 local terms energy: -220.348507 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -59.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -733.526083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.526083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.526083 (E_RNA) where: Base-Base interactions energy: -494.615 where: short stacking energy: -226.311 Base-Backbone interact. energy: -0.870 local terms energy: -238.041154 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -67.294 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: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -674.440787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.440787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.440787 (E_RNA) where: Base-Base interactions energy: -448.549 where: short stacking energy: -198.970 Base-Backbone interact. energy: -0.475 local terms energy: -225.416512 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -40.835 tors. eta vs tors. theta energy: -54.472 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: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -618.543854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.543854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.543854 (E_RNA) where: Base-Base interactions energy: -402.239 where: short stacking energy: -205.338 Base-Backbone interact. energy: -1.635 local terms energy: -214.670261 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -58.324 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: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -569.997366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.997366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.997366 (E_RNA) where: Base-Base interactions energy: -366.478 where: short stacking energy: -184.860 Base-Backbone interact. energy: -0.469 local terms energy: -203.050791 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -52.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -501.699690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.699690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.699690 (E_RNA) where: Base-Base interactions energy: -308.029 where: short stacking energy: -169.168 Base-Backbone interact. energy: -1.771 local terms energy: -191.899002 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -494.544196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.544196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.544196 (E_RNA) where: Base-Base interactions energy: -319.059 where: short stacking energy: -168.977 Base-Backbone interact. energy: -1.696 local terms energy: -173.789820 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -361.678864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.678864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.678864 (E_RNA) where: Base-Base interactions energy: -197.638 where: short stacking energy: -121.958 Base-Backbone interact. energy: 0.708 local terms energy: -164.748714 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -15.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -338.741061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.741061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.741061 (E_RNA) where: Base-Base interactions energy: -194.206 where: short stacking energy: -125.612 Base-Backbone interact. energy: -2.635 local terms energy: -141.900836 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -15.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -202.655411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.655411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.655411 (E_RNA) where: Base-Base interactions energy: -68.374 where: short stacking energy: -56.976 Base-Backbone interact. energy: 0.025 local terms energy: -134.306008 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: 5.756 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: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -765.974260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.974260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.974260 (E_RNA) where: Base-Base interactions energy: -517.993 where: short stacking energy: -229.137 Base-Backbone interact. energy: -3.666 local terms energy: -244.314975 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -62.432 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: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -723.784810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.784810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.784810 (E_RNA) where: Base-Base interactions energy: -474.671 where: short stacking energy: -218.610 Base-Backbone interact. energy: -2.450 local terms energy: -246.663573 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -64.760 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: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -677.428548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.428548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.428548 (E_RNA) where: Base-Base interactions energy: -469.060 where: short stacking energy: -217.609 Base-Backbone interact. energy: -0.556 local terms energy: -207.812235 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -600.384943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.384943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.384943 (E_RNA) where: Base-Base interactions energy: -384.731 where: short stacking energy: -192.976 Base-Backbone interact. energy: 1.469 local terms energy: -217.123123 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -49.866 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: 217 Temperature: 1.100000 Total energy: -567.860219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.860219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.860219 (E_RNA) where: Base-Base interactions energy: -351.871 where: short stacking energy: -170.562 Base-Backbone interact. energy: 0.029 local terms energy: -216.017919 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -50.150 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: 217 Temperature: 1.150000 Total energy: -523.366766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.366766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.366766 (E_RNA) where: Base-Base interactions energy: -321.092 where: short stacking energy: -175.552 Base-Backbone interact. energy: -1.561 local terms energy: -200.713153 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -41.066 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: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -498.954880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.954880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.954880 (E_RNA) where: Base-Base interactions energy: -311.474 where: short stacking energy: -160.056 Base-Backbone interact. energy: 0.883 local terms energy: -188.363964 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -371.427735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.427735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.427735 (E_RNA) where: Base-Base interactions energy: -231.241 where: short stacking energy: -130.572 Base-Backbone interact. energy: -0.873 local terms energy: -139.313618 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -14.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -351.824192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.824192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.824192 (E_RNA) where: Base-Base interactions energy: -206.528 where: short stacking energy: -103.228 Base-Backbone interact. energy: 0.658 local terms energy: -145.953756 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -9.313 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: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -199.867388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.867388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.867388 (E_RNA) where: Base-Base interactions energy: -59.003 where: short stacking energy: -51.690 Base-Backbone interact. energy: -1.109 local terms energy: -139.754617 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -5.145 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: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -773.106722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.106722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.106722 (E_RNA) where: Base-Base interactions energy: -530.543 where: short stacking energy: -216.816 Base-Backbone interact. energy: -2.402 local terms energy: -240.161689 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -46.533 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -58.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -715.485948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.485948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.485948 (E_RNA) where: Base-Base interactions energy: -481.767 where: short stacking energy: -208.713 Base-Backbone interact. energy: -2.462 local terms energy: -231.257064 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -64.852 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: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -638.450915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.450915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.450915 (E_RNA) where: Base-Base interactions energy: -430.279 where: short stacking energy: -175.273 Base-Backbone interact. energy: -0.327 local terms energy: -207.844580 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -610.915046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.915046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.915046 (E_RNA) where: Base-Base interactions energy: -391.828 where: short stacking energy: -199.579 Base-Backbone interact. energy: -0.446 local terms energy: -218.640662 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -56.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -586.755164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.755164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.755164 (E_RNA) where: Base-Base interactions energy: -373.184 where: short stacking energy: -185.342 Base-Backbone interact. energy: -0.749 local terms energy: -212.821972 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -53.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -502.209372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.209372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.209372 (E_RNA) where: Base-Base interactions energy: -312.346 where: short stacking energy: -156.159 Base-Backbone interact. energy: -1.130 local terms energy: -188.733277 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -40.207 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: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -536.574691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.574691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.574691 (E_RNA) where: Base-Base interactions energy: -338.433 where: short stacking energy: -180.469 Base-Backbone interact. energy: -0.333 local terms energy: -197.809158 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -385.834171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.834171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.834171 (E_RNA) where: Base-Base interactions energy: -206.135 where: short stacking energy: -129.434 Base-Backbone interact. energy: -0.951 local terms energy: -178.748316 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -38.488 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: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -370.174485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.174485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.174485 (E_RNA) where: Base-Base interactions energy: -216.864 where: short stacking energy: -124.327 Base-Backbone interact. energy: -0.818 local terms energy: -152.491984 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -204.687552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.687552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.687552 (E_RNA) where: Base-Base interactions energy: -67.915 where: short stacking energy: -48.953 Base-Backbone interact. energy: -0.167 local terms energy: -136.605482 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: 13.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -773.570971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.570971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.570971 (E_RNA) where: Base-Base interactions energy: -533.684 where: short stacking energy: -230.371 Base-Backbone interact. energy: -2.608 local terms energy: -237.279308 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -61.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -669.635336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.635336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.635336 (E_RNA) where: Base-Base interactions energy: -455.367 where: short stacking energy: -195.575 Base-Backbone interact. energy: -1.006 local terms energy: -213.262916 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -696.424909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.424909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.424909 (E_RNA) where: Base-Base interactions energy: -461.352 where: short stacking energy: -217.118 Base-Backbone interact. energy: -0.999 local terms energy: -234.074681 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -63.412 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: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -614.442201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.442201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.442201 (E_RNA) where: Base-Base interactions energy: -399.823 where: short stacking energy: -194.836 Base-Backbone interact. energy: -0.897 local terms energy: -213.721660 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -584.730529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.730529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.730529 (E_RNA) where: Base-Base interactions energy: -376.061 where: short stacking energy: -177.445 Base-Backbone interact. energy: -0.100 local terms energy: -208.569534 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -41.852 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: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -520.893712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.893712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.893712 (E_RNA) where: Base-Base interactions energy: -327.920 where: short stacking energy: -157.757 Base-Backbone interact. energy: -1.484 local terms energy: -191.489131 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -37.477 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: 219 Temperature: 1.200000 Total energy: -521.318963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.318963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.318963 (E_RNA) where: Base-Base interactions energy: -328.859 where: short stacking energy: -164.755 Base-Backbone interact. energy: -1.057 local terms energy: -191.403049 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -436.783139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.783139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.783139 (E_RNA) where: Base-Base interactions energy: -257.358 where: short stacking energy: -132.988 Base-Backbone interact. energy: 1.033 local terms energy: -180.458452 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -350.572485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.572485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.572485 (E_RNA) where: Base-Base interactions energy: -200.743 where: short stacking energy: -101.477 Base-Backbone interact. energy: -2.470 local terms energy: -147.359261 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -7.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -204.056190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.056190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.056190 (E_RNA) where: Base-Base interactions energy: -80.547 where: short stacking energy: -66.508 Base-Backbone interact. energy: -0.331 local terms energy: -123.178257 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -18.995 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: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -781.837642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.837642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.837642 (E_RNA) where: Base-Base interactions energy: -530.496 where: short stacking energy: -240.757 Base-Backbone interact. energy: -1.604 local terms energy: -249.737240 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -65.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -671.057834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.057834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.057834 (E_RNA) where: Base-Base interactions energy: -460.084 where: short stacking energy: -204.363 Base-Backbone interact. energy: -0.938 local terms energy: -210.034967 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -52.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -678.401649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.401649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.401649 (E_RNA) where: Base-Base interactions energy: -454.677 where: short stacking energy: -197.148 Base-Backbone interact. energy: -3.158 local terms energy: -220.566470 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -54.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -615.949982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.949982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.949982 (E_RNA) where: Base-Base interactions energy: -406.378 where: short stacking energy: -195.913 Base-Backbone interact. energy: -1.111 local terms energy: -208.460912 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -56.240 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: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -582.365144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.365144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.365144 (E_RNA) where: Base-Base interactions energy: -375.179 where: short stacking energy: -182.819 Base-Backbone interact. energy: 0.024 local terms energy: -207.210522 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -529.174089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.174089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.174089 (E_RNA) where: Base-Base interactions energy: -331.361 where: short stacking energy: -166.096 Base-Backbone interact. energy: 0.345 local terms energy: -198.157710 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -472.620605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.620605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.620605 (E_RNA) where: Base-Base interactions energy: -286.998 where: short stacking energy: -143.862 Base-Backbone interact. energy: -2.804 local terms energy: -182.818932 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -32.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -475.592712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.592712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.592712 (E_RNA) where: Base-Base interactions energy: -296.025 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.284 local terms energy: -179.284144 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -367.601400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.601400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.601400 (E_RNA) where: Base-Base interactions energy: -215.754 where: short stacking energy: -119.194 Base-Backbone interact. energy: -0.501 local terms energy: -151.346350 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -15.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -182.099393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.099393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.099393 (E_RNA) where: Base-Base interactions energy: -74.425 where: short stacking energy: -53.133 Base-Backbone interact. energy: 3.168 local terms energy: -110.841984 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: 4.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -785.236509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.236509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.236509 (E_RNA) where: Base-Base interactions energy: -548.724 where: short stacking energy: -249.108 Base-Backbone interact. energy: 0.011 local terms energy: -236.524279 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -54.016 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -67.672 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: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -723.516618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.516618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.516618 (E_RNA) where: Base-Base interactions energy: -499.922 where: short stacking energy: -219.991 Base-Backbone interact. energy: -2.111 local terms energy: -221.483419 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -56.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -658.399006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.399006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.399006 (E_RNA) where: Base-Base interactions energy: -448.590 where: short stacking energy: -206.622 Base-Backbone interact. energy: -1.690 local terms energy: -208.118635 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -584.910933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.910933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.910933 (E_RNA) where: Base-Base interactions energy: -374.450 where: short stacking energy: -188.092 Base-Backbone interact. energy: -2.922 local terms energy: -207.539475 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -598.231659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.231659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.231659 (E_RNA) where: Base-Base interactions energy: -391.202 where: short stacking energy: -192.608 Base-Backbone interact. energy: -0.614 local terms energy: -206.416166 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -55.415 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: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -537.798110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.798110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.798110 (E_RNA) where: Base-Base interactions energy: -347.718 where: short stacking energy: -154.310 Base-Backbone interact. energy: 1.576 local terms energy: -191.655770 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -440.991367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.991367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.991367 (E_RNA) where: Base-Base interactions energy: -272.708 where: short stacking energy: -129.677 Base-Backbone interact. energy: -0.575 local terms energy: -167.708920 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -23.352 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: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -458.362816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.362816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.362816 (E_RNA) where: Base-Base interactions energy: -275.880 where: short stacking energy: -131.721 Base-Backbone interact. energy: -0.674 local terms energy: -181.809428 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -28.805 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: 221 Temperature: 1.300000 Total energy: -334.446036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.446036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.446036 (E_RNA) where: Base-Base interactions energy: -182.647 where: short stacking energy: -98.484 Base-Backbone interact. energy: -1.605 local terms energy: -150.194157 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -8.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -210.619896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.619896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.619896 (E_RNA) where: Base-Base interactions energy: -94.237 where: short stacking energy: -60.880 Base-Backbone interact. energy: 3.521 local terms energy: -119.904607 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: 0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -777.394323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.394323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.394323 (E_RNA) where: Base-Base interactions energy: -535.185 where: short stacking energy: -237.593 Base-Backbone interact. energy: -1.679 local terms energy: -240.531125 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -65.326 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: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -723.001413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.001413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.001413 (E_RNA) where: Base-Base interactions energy: -493.206 where: short stacking energy: -209.959 Base-Backbone interact. energy: -2.920 local terms energy: -226.875357 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -54.051 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -60.552 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: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -648.769623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.769623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.769623 (E_RNA) where: Base-Base interactions energy: -439.221 where: short stacking energy: -179.736 Base-Backbone interact. energy: 0.355 local terms energy: -209.903341 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -46.397 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: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -579.079162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.079162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.079162 (E_RNA) where: Base-Base interactions energy: -372.365 where: short stacking energy: -190.006 Base-Backbone interact. energy: -0.985 local terms energy: -205.729721 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -588.676076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.676076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.676076 (E_RNA) where: Base-Base interactions energy: -373.194 where: short stacking energy: -186.144 Base-Backbone interact. energy: 0.459 local terms energy: -215.940887 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -567.869148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.869148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.869148 (E_RNA) where: Base-Base interactions energy: -374.955 where: short stacking energy: -168.015 Base-Backbone interact. energy: 0.298 local terms energy: -193.212075 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -477.655490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.655490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.655490 (E_RNA) where: Base-Base interactions energy: -303.963 where: short stacking energy: -161.357 Base-Backbone interact. energy: -0.534 local terms energy: -173.157671 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -32.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -409.463017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.463017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.463017 (E_RNA) where: Base-Base interactions energy: -243.832 where: short stacking energy: -116.036 Base-Backbone interact. energy: -0.517 local terms energy: -165.113961 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -341.834308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.834308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.834308 (E_RNA) where: Base-Base interactions energy: -173.609 where: short stacking energy: -102.901 Base-Backbone interact. energy: 0.315 local terms energy: -168.540689 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -202.554321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.554321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.554321 (E_RNA) where: Base-Base interactions energy: -79.629 where: short stacking energy: -75.214 Base-Backbone interact. energy: 2.965 local terms energy: -125.890037 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: 5.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -781.220126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.220126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.220126 (E_RNA) where: Base-Base interactions energy: -531.589 where: short stacking energy: -241.321 Base-Backbone interact. energy: -1.722 local terms energy: -247.909442 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -62.984 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: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -719.071141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.071141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.071141 (E_RNA) where: Base-Base interactions energy: -490.553 where: short stacking energy: -223.050 Base-Backbone interact. energy: -0.889 local terms energy: -227.629773 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -59.715 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: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -668.561555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.561555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.561555 (E_RNA) where: Base-Base interactions energy: -441.792 where: short stacking energy: -207.077 Base-Backbone interact. energy: -2.568 local terms energy: -224.201208 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -58.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -597.406999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.406999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.406999 (E_RNA) where: Base-Base interactions energy: -383.203 where: short stacking energy: -185.240 Base-Backbone interact. energy: -0.821 local terms energy: -213.383494 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -47.131 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: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -576.595329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.595329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.595329 (E_RNA) where: Base-Base interactions energy: -382.092 where: short stacking energy: -177.859 Base-Backbone interact. energy: -0.897 local terms energy: -193.606499 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -502.441171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.441171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.441171 (E_RNA) where: Base-Base interactions energy: -314.664 where: short stacking energy: -157.270 Base-Backbone interact. energy: -2.615 local terms energy: -185.162292 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -536.960612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.960612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.960612 (E_RNA) where: Base-Base interactions energy: -328.677 where: short stacking energy: -151.936 Base-Backbone interact. energy: -0.140 local terms energy: -208.144159 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -407.469676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.469676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.469676 (E_RNA) where: Base-Base interactions energy: -246.641 where: short stacking energy: -115.715 Base-Backbone interact. energy: -0.630 local terms energy: -160.199126 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -23.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -308.132530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.132530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.132530 (E_RNA) where: Base-Base interactions energy: -172.051 where: short stacking energy: -103.423 Base-Backbone interact. energy: -0.062 local terms energy: -136.019961 where: bonds (distance) C4'-P energy: -34.741 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -12.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -214.000996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.000996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.000996 (E_RNA) where: Base-Base interactions energy: -81.448 where: short stacking energy: -79.103 Base-Backbone interact. energy: -0.948 local terms energy: -131.605488 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -12.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -771.611932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.611932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.611932 (E_RNA) where: Base-Base interactions energy: -536.596 where: short stacking energy: -245.170 Base-Backbone interact. energy: -1.442 local terms energy: -233.573394 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -63.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -737.986828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.986828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.986828 (E_RNA) where: Base-Base interactions energy: -525.616 where: short stacking energy: -195.065 Base-Backbone interact. energy: -2.137 local terms energy: -210.233805 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -56.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -670.634138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.634138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.634138 (E_RNA) where: Base-Base interactions energy: -441.849 where: short stacking energy: -204.348 Base-Backbone interact. energy: -0.470 local terms energy: -228.315206 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -59.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -608.562450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.562450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.562450 (E_RNA) where: Base-Base interactions energy: -406.573 where: short stacking energy: -195.532 Base-Backbone interact. energy: 0.608 local terms energy: -202.597540 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -50.820 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: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -532.173065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.173065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.173065 (E_RNA) where: Base-Base interactions energy: -337.987 where: short stacking energy: -183.150 Base-Backbone interact. energy: 0.800 local terms energy: -194.985947 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -44.438 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: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -571.417001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.417001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.417001 (E_RNA) where: Base-Base interactions energy: -366.777 where: short stacking energy: -163.942 Base-Backbone interact. energy: -1.448 local terms energy: -203.191142 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -44.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -522.946738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.946738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.946738 (E_RNA) where: Base-Base interactions energy: -342.297 where: short stacking energy: -163.802 Base-Backbone interact. energy: 6.280 local terms energy: -186.928794 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -369.605913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.605913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.605913 (E_RNA) where: Base-Base interactions energy: -210.856 where: short stacking energy: -105.090 Base-Backbone interact. energy: -0.337 local terms energy: -158.413065 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -14.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -342.304434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.304434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.304434 (E_RNA) where: Base-Base interactions energy: -185.048 where: short stacking energy: -110.244 Base-Backbone interact. energy: -1.377 local terms energy: -155.879224 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -27.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -207.936225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.936225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.936225 (E_RNA) where: Base-Base interactions energy: -72.718 where: short stacking energy: -53.562 Base-Backbone interact. energy: -0.420 local terms energy: -134.798028 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -778.944335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.944335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.944335 (E_RNA) where: Base-Base interactions energy: -532.791 where: short stacking energy: -246.220 Base-Backbone interact. energy: -1.437 local terms energy: -244.716256 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -71.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -723.335292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.335292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.335292 (E_RNA) where: Base-Base interactions energy: -494.542 where: short stacking energy: -220.552 Base-Backbone interact. energy: -1.262 local terms energy: -227.531197 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -39.794 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -65.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -658.547406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.547406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.547406 (E_RNA) where: Base-Base interactions energy: -435.872 where: short stacking energy: -198.498 Base-Backbone interact. energy: 1.588 local terms energy: -224.264128 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -601.429767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.429767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.429767 (E_RNA) where: Base-Base interactions energy: -396.119 where: short stacking energy: -194.288 Base-Backbone interact. energy: -2.539 local terms energy: -202.771246 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -544.818717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.818717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.818717 (E_RNA) where: Base-Base interactions energy: -358.407 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.814 local terms energy: -185.598123 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -547.839267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.839267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.839267 (E_RNA) where: Base-Base interactions energy: -344.197 where: short stacking energy: -169.046 Base-Backbone interact. energy: -1.532 local terms energy: -202.110711 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -53.330 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -41.722 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: 225 Temperature: 1.200000 Total energy: -534.189715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.189715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.189715 (E_RNA) where: Base-Base interactions energy: -354.920 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.568 local terms energy: -178.701516 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -42.923 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: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -343.482435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.482435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.482435 (E_RNA) where: Base-Base interactions energy: -179.090 where: short stacking energy: -107.312 Base-Backbone interact. energy: -0.674 local terms energy: -163.718587 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -23.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -327.756172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.756172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.756172 (E_RNA) where: Base-Base interactions energy: -179.999 where: short stacking energy: -81.185 Base-Backbone interact. energy: 0.110 local terms energy: -147.867903 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -8.719 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: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -199.824688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.824688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.824688 (E_RNA) where: Base-Base interactions energy: -75.928 where: short stacking energy: -60.483 Base-Backbone interact. energy: 0.605 local terms energy: -124.501538 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -20.887 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: 226 Temperature: 0.900000 Total energy: -783.756035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.756035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.756035 (E_RNA) where: Base-Base interactions energy: -539.085 where: short stacking energy: -248.971 Base-Backbone interact. energy: 0.295 local terms energy: -244.966285 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -67.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -731.121531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.121531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.121531 (E_RNA) where: Base-Base interactions energy: -500.295 where: short stacking energy: -224.015 Base-Backbone interact. energy: 0.596 local terms energy: -231.423270 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -61.365 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: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -646.968513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.968513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.968513 (E_RNA) where: Base-Base interactions energy: -432.098 where: short stacking energy: -201.443 Base-Backbone interact. energy: -1.014 local terms energy: -213.856995 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -616.961135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.961135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.961135 (E_RNA) where: Base-Base interactions energy: -417.759 where: short stacking energy: -195.166 Base-Backbone interact. energy: -0.713 local terms energy: -198.488908 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -48.354 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: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -600.540013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.540013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.540013 (E_RNA) where: Base-Base interactions energy: -404.389 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.605 local terms energy: -195.546408 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -536.065918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.065918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.065918 (E_RNA) where: Base-Base interactions energy: -345.739 where: short stacking energy: -178.145 Base-Backbone interact. energy: -1.262 local terms energy: -189.064382 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -47.322 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: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -543.774256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.774256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.774256 (E_RNA) where: Base-Base interactions energy: -352.440 where: short stacking energy: -163.115 Base-Backbone interact. energy: -1.134 local terms energy: -190.200054 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -343.656092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.656092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.656092 (E_RNA) where: Base-Base interactions energy: -188.561 where: short stacking energy: -104.625 Base-Backbone interact. energy: -0.651 local terms energy: -154.444487 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -17.248 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: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -278.757226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.757226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.757226 (E_RNA) where: Base-Base interactions energy: -140.481 where: short stacking energy: -89.083 Base-Backbone interact. energy: -1.063 local terms energy: -137.213415 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -16.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -201.459299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.459299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.459299 (E_RNA) where: Base-Base interactions energy: -76.222 where: short stacking energy: -70.019 Base-Backbone interact. energy: -1.034 local terms energy: -124.203453 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -7.703 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: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -773.852060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.852060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.852060 (E_RNA) where: Base-Base interactions energy: -518.293 where: short stacking energy: -227.802 Base-Backbone interact. energy: -2.059 local terms energy: -253.500202 where: bonds (distance) C4'-P energy: -54.620 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -64.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -745.989000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.989000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.989000 (E_RNA) where: Base-Base interactions energy: -508.228 where: short stacking energy: -226.427 Base-Backbone interact. energy: -1.218 local terms energy: -236.542968 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -51.571 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -32.284 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: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -635.366533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.366533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.366533 (E_RNA) where: Base-Base interactions energy: -419.712 where: short stacking energy: -185.476 Base-Backbone interact. energy: -0.760 local terms energy: -214.893844 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -49.478 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: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -601.858906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.858906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.858906 (E_RNA) where: Base-Base interactions energy: -404.240 where: short stacking energy: -184.394 Base-Backbone interact. energy: 1.105 local terms energy: -198.724096 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -571.284377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.284377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.284377 (E_RNA) where: Base-Base interactions energy: -356.291 where: short stacking energy: -178.755 Base-Backbone interact. energy: -1.635 local terms energy: -213.357659 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -52.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -533.663013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.663013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.663013 (E_RNA) where: Base-Base interactions energy: -346.545 where: short stacking energy: -166.198 Base-Backbone interact. energy: -0.773 local terms energy: -186.345429 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -541.620281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.620281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.620281 (E_RNA) where: Base-Base interactions energy: -359.926 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.914 local terms energy: -180.780826 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -40.628 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: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -395.865274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.865274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.865274 (E_RNA) where: Base-Base interactions energy: -241.953 where: short stacking energy: -134.350 Base-Backbone interact. energy: 0.633 local terms energy: -154.544946 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -26.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -210.947342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.947342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.947342 (E_RNA) where: Base-Base interactions energy: -72.450 where: short stacking energy: -66.328 Base-Backbone interact. energy: -1.015 local terms energy: -137.481579 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -0.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -210.461231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.461231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.461231 (E_RNA) where: Base-Base interactions energy: -64.173 where: short stacking energy: -61.747 Base-Backbone interact. energy: 0.026 local terms energy: -146.313946 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -24.423 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: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -786.201508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.201508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.201508 (E_RNA) where: Base-Base interactions energy: -526.755 where: short stacking energy: -239.557 Base-Backbone interact. energy: -0.673 local terms energy: -258.773316 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -40.542 tors. eta vs tors. theta energy: -73.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -731.620326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.620326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.620326 (E_RNA) where: Base-Base interactions energy: -488.076 where: short stacking energy: -229.964 Base-Backbone interact. energy: -2.451 local terms energy: -241.093571 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -68.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -645.664303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.664303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.664303 (E_RNA) where: Base-Base interactions energy: -417.696 where: short stacking energy: -195.978 Base-Backbone interact. energy: -0.568 local terms energy: -227.399646 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -55.826 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: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -632.784157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.784157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.784157 (E_RNA) where: Base-Base interactions energy: -426.768 where: short stacking energy: -202.424 Base-Backbone interact. energy: -0.762 local terms energy: -205.253644 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -590.265733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.265733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.265733 (E_RNA) where: Base-Base interactions energy: -376.290 where: short stacking energy: -196.489 Base-Backbone interact. energy: 0.415 local terms energy: -214.390671 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -56.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -504.016254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.016254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.016254 (E_RNA) where: Base-Base interactions energy: -308.430 where: short stacking energy: -162.083 Base-Backbone interact. energy: -1.821 local terms energy: -193.765811 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -531.295607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.295607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.295607 (E_RNA) where: Base-Base interactions energy: -344.614 where: short stacking energy: -169.120 Base-Backbone interact. energy: -2.090 local terms energy: -184.590845 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -370.759059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.759059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.759059 (E_RNA) where: Base-Base interactions energy: -196.170 where: short stacking energy: -112.335 Base-Backbone interact. energy: -1.266 local terms energy: -173.323740 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -21.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -229.677183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.677183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.677183 (E_RNA) where: Base-Base interactions energy: -94.093 where: short stacking energy: -68.247 Base-Backbone interact. energy: -0.503 local terms energy: -135.080463 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: 0.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -211.388485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.388485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.388485 (E_RNA) where: Base-Base interactions energy: -88.817 where: short stacking energy: -79.550 Base-Backbone interact. energy: -2.265 local terms energy: -120.307401 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -1.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -761.744801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.744801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.744801 (E_RNA) where: Base-Base interactions energy: -509.762 where: short stacking energy: -231.645 Base-Backbone interact. energy: 0.125 local terms energy: -252.108244 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -66.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -741.009358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.009358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.009358 (E_RNA) where: Base-Base interactions energy: -488.503 where: short stacking energy: -222.141 Base-Backbone interact. energy: 0.005 local terms energy: -252.511140 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -65.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -643.227785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.227785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.227785 (E_RNA) where: Base-Base interactions energy: -441.020 where: short stacking energy: -199.240 Base-Backbone interact. energy: -0.286 local terms energy: -201.922166 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -627.604831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.604831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.604831 (E_RNA) where: Base-Base interactions energy: -416.060 where: short stacking energy: -190.762 Base-Backbone interact. energy: -2.572 local terms energy: -208.973762 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -585.206401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.206401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.206401 (E_RNA) where: Base-Base interactions energy: -387.685 where: short stacking energy: -189.582 Base-Backbone interact. energy: -0.346 local terms energy: -197.175409 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -48.418 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: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -539.425003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.425003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.425003 (E_RNA) where: Base-Base interactions energy: -341.240 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.567 local terms energy: -197.618356 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -39.172 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: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -523.355764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.355764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.355764 (E_RNA) where: Base-Base interactions energy: -335.982 where: short stacking energy: -173.763 Base-Backbone interact. energy: -0.762 local terms energy: -186.612396 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -49.096 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: 229 Temperature: 1.250000 Total energy: -396.235407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.235407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.235407 (E_RNA) where: Base-Base interactions energy: -232.725 where: short stacking energy: -135.511 Base-Backbone interact. energy: -0.657 local terms energy: -162.852928 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -20.099 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: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -227.810493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.810493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.810493 (E_RNA) where: Base-Base interactions energy: -80.514 where: short stacking energy: -60.177 Base-Backbone interact. energy: 1.741 local terms energy: -149.037911 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: 1.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -206.443295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.443295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.443295 (E_RNA) where: Base-Base interactions energy: -81.575 where: short stacking energy: -76.503 Base-Backbone interact. energy: 3.878 local terms energy: -128.746182 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -7.128 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: 230 Temperature: 0.900000 Total energy: -766.209777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.209777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.209777 (E_RNA) where: Base-Base interactions energy: -532.799 where: short stacking energy: -217.619 Base-Backbone interact. energy: -0.066 local terms energy: -233.345597 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -62.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -740.446499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.446499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.446499 (E_RNA) where: Base-Base interactions energy: -498.845 where: short stacking energy: -216.803 Base-Backbone interact. energy: -4.893 local terms energy: -236.708738 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -64.706 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: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -648.812054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.812054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.812054 (E_RNA) where: Base-Base interactions energy: -443.574 where: short stacking energy: -199.536 Base-Backbone interact. energy: -0.286 local terms energy: -204.951756 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -636.882149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.882149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.882149 (E_RNA) where: Base-Base interactions energy: -426.529 where: short stacking energy: -188.827 Base-Backbone interact. energy: -0.352 local terms energy: -210.001571 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -58.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -569.935522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.935522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.935522 (E_RNA) where: Base-Base interactions energy: -361.261 where: short stacking energy: -165.003 Base-Backbone interact. energy: 0.176 local terms energy: -208.851024 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -47.599 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: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -550.757601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.757601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.757601 (E_RNA) where: Base-Base interactions energy: -355.474 where: short stacking energy: -169.363 Base-Backbone interact. energy: -0.475 local terms energy: -194.807923 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -502.757101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.757101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.757101 (E_RNA) where: Base-Base interactions energy: -321.157 where: short stacking energy: -156.605 Base-Backbone interact. energy: 1.898 local terms energy: -183.498740 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -374.728216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.728216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.728216 (E_RNA) where: Base-Base interactions energy: -204.423 where: short stacking energy: -115.095 Base-Backbone interact. energy: -2.860 local terms energy: -167.445652 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -28.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -238.586688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.586688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.586688 (E_RNA) where: Base-Base interactions energy: -94.788 where: short stacking energy: -75.210 Base-Backbone interact. energy: -0.471 local terms energy: -143.327719 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -9.048 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: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -222.782639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.782639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.782639 (E_RNA) where: Base-Base interactions energy: -93.155 where: short stacking energy: -70.015 Base-Backbone interact. energy: -1.221 local terms energy: -128.405835 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: 2.058 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: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -788.401566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.401566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.401566 (E_RNA) where: Base-Base interactions energy: -548.894 where: short stacking energy: -231.023 Base-Backbone interact. energy: -1.666 local terms energy: -237.841342 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -61.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -721.942034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.942034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.942034 (E_RNA) where: Base-Base interactions energy: -484.752 where: short stacking energy: -211.658 Base-Backbone interact. energy: -1.741 local terms energy: -235.449108 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -61.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -657.059657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.059657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.059657 (E_RNA) where: Base-Base interactions energy: -430.934 where: short stacking energy: -213.649 Base-Backbone interact. energy: 1.702 local terms energy: -227.827522 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -57.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -652.963232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.963232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.963232 (E_RNA) where: Base-Base interactions energy: -437.834 where: short stacking energy: -186.097 Base-Backbone interact. energy: -1.135 local terms energy: -213.994531 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -588.957477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.957477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.957477 (E_RNA) where: Base-Base interactions energy: -374.938 where: short stacking energy: -180.884 Base-Backbone interact. energy: -2.205 local terms energy: -211.814190 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -556.878663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.878663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.878663 (E_RNA) where: Base-Base interactions energy: -360.270 where: short stacking energy: -167.179 Base-Backbone interact. energy: -1.752 local terms energy: -194.857323 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -499.521193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.521193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.521193 (E_RNA) where: Base-Base interactions energy: -314.360 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.113 local terms energy: -185.048243 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -372.879108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.879108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.879108 (E_RNA) where: Base-Base interactions energy: -230.793 where: short stacking energy: -115.198 Base-Backbone interact. energy: 0.908 local terms energy: -142.994166 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -240.396220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.396220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.396220 (E_RNA) where: Base-Base interactions energy: -108.161 where: short stacking energy: -80.985 Base-Backbone interact. energy: -1.386 local terms energy: -130.849447 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -259.443380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.443380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.443380 (E_RNA) where: Base-Base interactions energy: -130.904 where: short stacking energy: -94.110 Base-Backbone interact. energy: -0.381 local terms energy: -128.157985 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -6.519 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: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -779.446453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.446453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.446453 (E_RNA) where: Base-Base interactions energy: -540.252 where: short stacking energy: -250.937 Base-Backbone interact. energy: 0.153 local terms energy: -239.347053 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -49.051 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -67.993 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: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -718.472250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.472250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.472250 (E_RNA) where: Base-Base interactions energy: -493.967 where: short stacking energy: -232.506 Base-Backbone interact. energy: -1.944 local terms energy: -222.560787 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -68.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -654.788177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.788177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.788177 (E_RNA) where: Base-Base interactions energy: -433.426 where: short stacking energy: -211.050 Base-Backbone interact. energy: -0.304 local terms energy: -221.058228 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -58.526 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: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -639.202246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.202246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.202246 (E_RNA) where: Base-Base interactions energy: -416.161 where: short stacking energy: -196.496 Base-Backbone interact. energy: -1.475 local terms energy: -221.565676 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -595.459503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.459503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.459503 (E_RNA) where: Base-Base interactions energy: -376.108 where: short stacking energy: -184.854 Base-Backbone interact. energy: -1.218 local terms energy: -218.133534 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -51.566 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: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -560.956046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.956046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.956046 (E_RNA) where: Base-Base interactions energy: -355.692 where: short stacking energy: -177.582 Base-Backbone interact. energy: -0.693 local terms energy: -204.571654 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -52.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -519.563584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.563584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.563584 (E_RNA) where: Base-Base interactions energy: -324.469 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.359 local terms energy: -194.734925 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -397.218005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.218005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.218005 (E_RNA) where: Base-Base interactions energy: -226.163 where: short stacking energy: -122.015 Base-Backbone interact. energy: -2.943 local terms energy: -168.111885 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -25.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -214.220669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.220669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.220669 (E_RNA) where: Base-Base interactions energy: -83.418 where: short stacking energy: -65.886 Base-Backbone interact. energy: 0.698 local terms energy: -131.500518 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: 2.108 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: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -230.127380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.127380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.127380 (E_RNA) where: Base-Base interactions energy: -103.202 where: short stacking energy: -70.766 Base-Backbone interact. energy: -0.333 local terms energy: -126.592272 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -24.596 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: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -778.567982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.567982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.567982 (E_RNA) where: Base-Base interactions energy: -536.956 where: short stacking energy: -234.334 Base-Backbone interact. energy: -1.702 local terms energy: -239.909825 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -69.350 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: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -723.722914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.722914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.722914 (E_RNA) where: Base-Base interactions energy: -498.594 where: short stacking energy: -221.284 Base-Backbone interact. energy: -2.218 local terms energy: -222.910868 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -64.922 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: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -644.609595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.609595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.609595 (E_RNA) where: Base-Base interactions energy: -423.819 where: short stacking energy: -187.041 Base-Backbone interact. energy: -2.210 local terms energy: -218.580807 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -47.335 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -637.621589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.621589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.621589 (E_RNA) where: Base-Base interactions energy: -422.978 where: short stacking energy: -201.292 Base-Backbone interact. energy: -0.890 local terms energy: -213.753603 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -56.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -587.824882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.824882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.824882 (E_RNA) where: Base-Base interactions energy: -378.946 where: short stacking energy: -183.548 Base-Backbone interact. energy: -0.666 local terms energy: -208.212881 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -54.141 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: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -567.467667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.467667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.467667 (E_RNA) where: Base-Base interactions energy: -354.936 where: short stacking energy: -176.843 Base-Backbone interact. energy: -0.476 local terms energy: -212.055993 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -484.777596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.777596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.777596 (E_RNA) where: Base-Base interactions energy: -286.591 where: short stacking energy: -163.022 Base-Backbone interact. energy: 0.437 local terms energy: -198.623361 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -49.393 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: 233 Temperature: 1.250000 Total energy: -393.514241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.514241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.514241 (E_RNA) where: Base-Base interactions energy: -236.585 where: short stacking energy: -132.210 Base-Backbone interact. energy: -0.623 local terms energy: -156.306711 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -27.462 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: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -216.914452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.914452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.914452 (E_RNA) where: Base-Base interactions energy: -84.733 where: short stacking energy: -65.610 Base-Backbone interact. energy: -0.241 local terms energy: -131.940874 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: 3.449 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: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -255.594780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.594780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.594780 (E_RNA) where: Base-Base interactions energy: -137.675 where: short stacking energy: -82.670 Base-Backbone interact. energy: -0.890 local terms energy: -117.029968 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -7.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -784.897743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.897743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.897743 (E_RNA) where: Base-Base interactions energy: -535.060 where: short stacking energy: -238.758 Base-Backbone interact. energy: 0.082 local terms energy: -249.919898 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -69.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -728.282482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.282482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.282482 (E_RNA) where: Base-Base interactions energy: -493.968 where: short stacking energy: -212.120 Base-Backbone interact. energy: -2.683 local terms energy: -231.631302 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -67.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -666.164193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.164193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.164193 (E_RNA) where: Base-Base interactions energy: -433.459 where: short stacking energy: -196.999 Base-Backbone interact. energy: -1.526 local terms energy: -231.179160 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -59.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -615.958429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.958429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.958429 (E_RNA) where: Base-Base interactions energy: -405.474 where: short stacking energy: -201.062 Base-Backbone interact. energy: -0.434 local terms energy: -210.050780 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -27.278 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: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -582.677096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.677096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.677096 (E_RNA) where: Base-Base interactions energy: -385.106 where: short stacking energy: -178.529 Base-Backbone interact. energy: 5.622 local terms energy: -203.193217 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -570.674664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.674664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.674664 (E_RNA) where: Base-Base interactions energy: -375.075 where: short stacking energy: -181.989 Base-Backbone interact. energy: -0.949 local terms energy: -194.651020 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -459.720125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.720125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.720125 (E_RNA) where: Base-Base interactions energy: -279.485 where: short stacking energy: -155.872 Base-Backbone interact. energy: -0.964 local terms energy: -179.271185 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -31.654 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: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -390.073025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.073025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.073025 (E_RNA) where: Base-Base interactions energy: -215.639 where: short stacking energy: -131.034 Base-Backbone interact. energy: 0.222 local terms energy: -174.656386 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -319.365607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.365607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.365607 (E_RNA) where: Base-Base interactions energy: -156.133 where: short stacking energy: -103.544 Base-Backbone interact. energy: 1.162 local terms energy: -164.394850 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -17.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -194.096965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.096965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.096965 (E_RNA) where: Base-Base interactions energy: -65.289 where: short stacking energy: -58.604 Base-Backbone interact. energy: -0.950 local terms energy: -127.857825 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: 4.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -774.885787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.885787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.885787 (E_RNA) where: Base-Base interactions energy: -532.868 where: short stacking energy: -242.717 Base-Backbone interact. energy: -1.228 local terms energy: -240.789652 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -66.782 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: 235 Temperature: 0.950000 Total energy: -726.938158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.938158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.938158 (E_RNA) where: Base-Base interactions energy: -507.741 where: short stacking energy: -200.617 Base-Backbone interact. energy: -3.354 local terms energy: -215.842194 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -57.988 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: 235 Temperature: 1.000000 Total energy: -645.429569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.429569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.429569 (E_RNA) where: Base-Base interactions energy: -425.078 where: short stacking energy: -198.368 Base-Backbone interact. energy: -0.432 local terms energy: -219.918894 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -53.558 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: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -602.175378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.175378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.175378 (E_RNA) where: Base-Base interactions energy: -386.759 where: short stacking energy: -193.652 Base-Backbone interact. energy: -2.019 local terms energy: -213.396526 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -48.632 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: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -642.057025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.057025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.057025 (E_RNA) where: Base-Base interactions energy: -419.463 where: short stacking energy: -199.532 Base-Backbone interact. energy: -2.634 local terms energy: -219.959977 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -545.048873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.048873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.048873 (E_RNA) where: Base-Base interactions energy: -355.441 where: short stacking energy: -173.132 Base-Backbone interact. energy: 2.221 local terms energy: -191.829000 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -484.637696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.637696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.637696 (E_RNA) where: Base-Base interactions energy: -292.613 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.410 local terms energy: -191.614685 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -38.656 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: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -360.542339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.542339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.542339 (E_RNA) where: Base-Base interactions energy: -226.503 where: short stacking energy: -122.509 Base-Backbone interact. energy: -0.238 local terms energy: -133.800670 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -9.809 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: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -304.504580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.504580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.504580 (E_RNA) where: Base-Base interactions energy: -153.808 where: short stacking energy: -101.264 Base-Backbone interact. energy: -0.116 local terms energy: -150.579979 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -18.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -245.597056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.597056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.597056 (E_RNA) where: Base-Base interactions energy: -102.449 where: short stacking energy: -70.664 Base-Backbone interact. energy: 1.019 local terms energy: -144.167711 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: 0.772 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: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -772.796150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.796150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.796150 (E_RNA) where: Base-Base interactions energy: -528.869 where: short stacking energy: -239.520 Base-Backbone interact. energy: -0.712 local terms energy: -243.215617 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -53.563 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -62.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -747.906749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.906749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.906749 (E_RNA) where: Base-Base interactions energy: -519.617 where: short stacking energy: -202.651 Base-Backbone interact. energy: -3.733 local terms energy: -224.556057 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -56.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -651.541960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.541960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.541960 (E_RNA) where: Base-Base interactions energy: -429.974 where: short stacking energy: -200.091 Base-Backbone interact. energy: -0.891 local terms energy: -220.677610 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -53.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -614.195872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.195872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.195872 (E_RNA) where: Base-Base interactions energy: -396.204 where: short stacking energy: -197.539 Base-Backbone interact. energy: -0.263 local terms energy: -217.728966 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -56.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -618.078237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.078237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.078237 (E_RNA) where: Base-Base interactions energy: -414.036 where: short stacking energy: -187.521 Base-Backbone interact. energy: -2.365 local terms energy: -201.677388 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -536.340525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.340525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.340525 (E_RNA) where: Base-Base interactions energy: -337.087 where: short stacking energy: -153.858 Base-Backbone interact. energy: 2.436 local terms energy: -201.689778 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -35.302 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: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -453.231081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.231081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.231081 (E_RNA) where: Base-Base interactions energy: -278.659 where: short stacking energy: -144.095 Base-Backbone interact. energy: -1.792 local terms energy: -172.780435 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -38.073 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: 236 Temperature: 1.250000 Total energy: -315.552998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.552998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.552998 (E_RNA) where: Base-Base interactions energy: -157.750 where: short stacking energy: -99.145 Base-Backbone interact. energy: -0.612 local terms energy: -157.191333 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -3.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -315.724961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.724961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.724961 (E_RNA) where: Base-Base interactions energy: -152.891 where: short stacking energy: -97.316 Base-Backbone interact. energy: 0.083 local terms energy: -162.916855 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -13.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -225.663269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.663269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.663269 (E_RNA) where: Base-Base interactions energy: -92.080 where: short stacking energy: -91.014 Base-Backbone interact. energy: 3.939 local terms energy: -137.522182 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -6.372 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: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -777.315471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.315471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.315471 (E_RNA) where: Base-Base interactions energy: -531.502 where: short stacking energy: -237.425 Base-Backbone interact. energy: 0.166 local terms energy: -245.979245 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -65.326 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: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -738.092056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.092056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.092056 (E_RNA) where: Base-Base interactions energy: -493.524 where: short stacking energy: -200.748 Base-Backbone interact. energy: -2.495 local terms energy: -242.073787 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -33.404 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: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -667.673330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.673330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.673330 (E_RNA) where: Base-Base interactions energy: -428.986 where: short stacking energy: -217.795 Base-Backbone interact. energy: -0.794 local terms energy: -237.893328 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -63.293 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: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -627.663763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.663763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.663763 (E_RNA) where: Base-Base interactions energy: -396.026 where: short stacking energy: -177.731 Base-Backbone interact. energy: -1.586 local terms energy: -230.050933 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -52.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -584.379196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.379196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.379196 (E_RNA) where: Base-Base interactions energy: -375.003 where: short stacking energy: -184.618 Base-Backbone interact. energy: -0.372 local terms energy: -209.003246 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -553.403657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.403657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.403657 (E_RNA) where: Base-Base interactions energy: -354.822 where: short stacking energy: -168.961 Base-Backbone interact. energy: 0.061 local terms energy: -198.641956 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -479.656818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.656818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.656818 (E_RNA) where: Base-Base interactions energy: -306.700 where: short stacking energy: -135.235 Base-Backbone interact. energy: 0.541 local terms energy: -173.497783 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -279.493187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.493187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.493187 (E_RNA) where: Base-Base interactions energy: -112.810 where: short stacking energy: -70.161 Base-Backbone interact. energy: 0.189 local terms energy: -166.872114 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -16.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -334.119015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.119015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.119015 (E_RNA) where: Base-Base interactions energy: -188.187 where: short stacking energy: -106.114 Base-Backbone interact. energy: -0.494 local terms energy: -145.437687 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -12.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -201.645238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.645238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.645238 (E_RNA) where: Base-Base interactions energy: -81.129 where: short stacking energy: -78.547 Base-Backbone interact. energy: -0.235 local terms energy: -120.281278 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: 0.868 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: 238 Temperature: 0.900000 Total energy: -768.368345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.368345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.368345 (E_RNA) where: Base-Base interactions energy: -520.043 where: short stacking energy: -210.828 Base-Backbone interact. energy: -2.485 local terms energy: -245.840460 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -64.541 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: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -742.504115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.504115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.504115 (E_RNA) where: Base-Base interactions energy: -518.022 where: short stacking energy: -228.656 Base-Backbone interact. energy: -2.241 local terms energy: -222.241381 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -58.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -668.971020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.971020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.971020 (E_RNA) where: Base-Base interactions energy: -437.089 where: short stacking energy: -220.055 Base-Backbone interact. energy: -1.486 local terms energy: -230.396497 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -63.589 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: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -645.385515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.385515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.385515 (E_RNA) where: Base-Base interactions energy: -432.308 where: short stacking energy: -205.077 Base-Backbone interact. energy: -0.721 local terms energy: -212.356016 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -58.895 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: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -599.474381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.474381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.474381 (E_RNA) where: Base-Base interactions energy: -400.587 where: short stacking energy: -189.110 Base-Backbone interact. energy: -0.911 local terms energy: -197.976391 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -548.342931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.342931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.342931 (E_RNA) where: Base-Base interactions energy: -365.743 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.250 local terms energy: -182.349761 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -462.607430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.607430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.607430 (E_RNA) where: Base-Base interactions energy: -276.332 where: short stacking energy: -150.461 Base-Backbone interact. energy: -0.365 local terms energy: -185.909788 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -37.964 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: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -293.549198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.549198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.549198 (E_RNA) where: Base-Base interactions energy: -137.954 where: short stacking energy: -101.640 Base-Backbone interact. energy: 0.369 local terms energy: -155.964415 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -8.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -292.597816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.597816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.597816 (E_RNA) where: Base-Base interactions energy: -171.806 where: short stacking energy: -97.515 Base-Backbone interact. energy: -0.036 local terms energy: -120.755231 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -2.872 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: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -215.940754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.940754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.940754 (E_RNA) where: Base-Base interactions energy: -91.161 where: short stacking energy: -61.115 Base-Backbone interact. energy: -0.102 local terms energy: -124.677835 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: 0.246 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: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -775.114498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.114498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.114498 (E_RNA) where: Base-Base interactions energy: -523.249 where: short stacking energy: -204.137 Base-Backbone interact. energy: -2.126 local terms energy: -249.740127 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -42.629 tors. eta vs tors. theta energy: -64.992 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: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -754.301837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.301837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.301837 (E_RNA) where: Base-Base interactions energy: -523.159 where: short stacking energy: -226.885 Base-Backbone interact. energy: -2.470 local terms energy: -228.672051 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -59.245 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: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -665.806613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.806613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.806613 (E_RNA) where: Base-Base interactions energy: -445.969 where: short stacking energy: -209.981 Base-Backbone interact. energy: -1.000 local terms energy: -218.837760 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -32.005 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: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -641.264607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.264607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.264607 (E_RNA) where: Base-Base interactions energy: -435.100 where: short stacking energy: -193.551 Base-Backbone interact. energy: -1.970 local terms energy: -204.194603 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -54.720 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: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -585.899362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.899362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.899362 (E_RNA) where: Base-Base interactions energy: -376.609 where: short stacking energy: -172.606 Base-Backbone interact. energy: -3.409 local terms energy: -205.881466 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -56.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -504.990314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.990314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.990314 (E_RNA) where: Base-Base interactions energy: -312.892 where: short stacking energy: -145.985 Base-Backbone interact. energy: -1.236 local terms energy: -190.862707 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -539.254563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.254563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.254563 (E_RNA) where: Base-Base interactions energy: -355.391 where: short stacking energy: -172.132 Base-Backbone interact. energy: -1.143 local terms energy: -182.719921 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -306.268956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.268956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.268956 (E_RNA) where: Base-Base interactions energy: -153.006 where: short stacking energy: -84.160 Base-Backbone interact. energy: -0.334 local terms energy: -152.929410 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -8.197 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: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -298.745478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.745478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.745478 (E_RNA) where: Base-Base interactions energy: -170.973 where: short stacking energy: -93.424 Base-Backbone interact. energy: -0.586 local terms energy: -127.186431 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -196.305301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.305301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.305301 (E_RNA) where: Base-Base interactions energy: -76.038 where: short stacking energy: -56.943 Base-Backbone interact. energy: 0.115 local terms energy: -120.382417 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: 2.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -770.176589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.176589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.176589 (E_RNA) where: Base-Base interactions energy: -523.674 where: short stacking energy: -212.880 Base-Backbone interact. energy: -3.502 local terms energy: -242.999738 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -68.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -751.916860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.916860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.916860 (E_RNA) where: Base-Base interactions energy: -507.885 where: short stacking energy: -221.353 Base-Backbone interact. energy: -0.928 local terms energy: -243.103310 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -68.573 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: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -655.156816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.156816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.156816 (E_RNA) where: Base-Base interactions energy: -437.254 where: short stacking energy: -207.752 Base-Backbone interact. energy: -1.264 local terms energy: -216.638975 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -53.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -652.364939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.364939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.364939 (E_RNA) where: Base-Base interactions energy: -429.632 where: short stacking energy: -198.907 Base-Backbone interact. energy: -1.701 local terms energy: -221.031551 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -54.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -615.380678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.380678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.380678 (E_RNA) where: Base-Base interactions energy: -392.753 where: short stacking energy: -186.758 Base-Backbone interact. energy: -1.954 local terms energy: -220.673634 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -54.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -521.542170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.542170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.542170 (E_RNA) where: Base-Base interactions energy: -322.424 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.317 local terms energy: -198.801442 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -549.945469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.945469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.945469 (E_RNA) where: Base-Base interactions energy: -353.015 where: short stacking energy: -156.847 Base-Backbone interact. energy: -1.042 local terms energy: -195.888434 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -360.805307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.805307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.805307 (E_RNA) where: Base-Base interactions energy: -207.036 where: short stacking energy: -118.360 Base-Backbone interact. energy: -1.524 local terms energy: -152.245258 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -13.737 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: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -285.927298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.927298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.927298 (E_RNA) where: Base-Base interactions energy: -154.840 where: short stacking energy: -72.638 Base-Backbone interact. energy: 0.324 local terms energy: -131.411985 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -9.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -205.559857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.559857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.559857 (E_RNA) where: Base-Base interactions energy: -78.031 where: short stacking energy: -59.190 Base-Backbone interact. energy: -0.117 local terms energy: -127.411912 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -0.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -761.265064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.265064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.265064 (E_RNA) where: Base-Base interactions energy: -522.246 where: short stacking energy: -223.918 Base-Backbone interact. energy: -2.473 local terms energy: -236.546805 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -63.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -748.952706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.952706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.952706 (E_RNA) where: Base-Base interactions energy: -516.053 where: short stacking energy: -241.356 Base-Backbone interact. energy: -1.446 local terms energy: -231.453439 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -62.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -676.406533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.406533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.406533 (E_RNA) where: Base-Base interactions energy: -443.207 where: short stacking energy: -218.929 Base-Backbone interact. energy: 0.011 local terms energy: -233.210822 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -61.472 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: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -629.255149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.255149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.255149 (E_RNA) where: Base-Base interactions energy: -408.338 where: short stacking energy: -215.332 Base-Backbone interact. energy: -1.288 local terms energy: -219.629132 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -60.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -629.988173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.988173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.988173 (E_RNA) where: Base-Base interactions energy: -419.044 where: short stacking energy: -185.167 Base-Backbone interact. energy: -2.246 local terms energy: -208.697699 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -539.972087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.972087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.972087 (E_RNA) where: Base-Base interactions energy: -341.660 where: short stacking energy: -176.333 Base-Backbone interact. energy: -0.305 local terms energy: -198.007970 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -527.259343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.259343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.259343 (E_RNA) where: Base-Base interactions energy: -345.244 where: short stacking energy: -172.640 Base-Backbone interact. energy: -1.555 local terms energy: -180.460420 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -35.120 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: 241 Temperature: 1.250000 Total energy: -373.394764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.394764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.394764 (E_RNA) where: Base-Base interactions energy: -222.172 where: short stacking energy: -122.907 Base-Backbone interact. energy: -0.298 local terms energy: -150.924492 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -30.371 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: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -295.920942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.920942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.920942 (E_RNA) where: Base-Base interactions energy: -174.950 where: short stacking energy: -81.059 Base-Backbone interact. energy: -0.064 local terms energy: -120.906870 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: 4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -195.720741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.720741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.720741 (E_RNA) where: Base-Base interactions energy: -73.723 where: short stacking energy: -71.205 Base-Backbone interact. energy: 2.351 local terms energy: -124.348168 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -0.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -768.673803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.673803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.673803 (E_RNA) where: Base-Base interactions energy: -516.079 where: short stacking energy: -240.976 Base-Backbone interact. energy: -0.008 local terms energy: -252.586233 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -69.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -741.574813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.574813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.574813 (E_RNA) where: Base-Base interactions energy: -490.380 where: short stacking energy: -219.194 Base-Backbone interact. energy: -0.557 local terms energy: -250.637805 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -53.495 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -67.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -669.180069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.180069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.180069 (E_RNA) where: Base-Base interactions energy: -438.834 where: short stacking energy: -212.353 Base-Backbone interact. energy: 0.524 local terms energy: -230.869408 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -64.103 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: 242 Temperature: 1.050000 Total energy: -634.136272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.136272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.136272 (E_RNA) where: Base-Base interactions energy: -407.964 where: short stacking energy: -205.406 Base-Backbone interact. energy: -1.220 local terms energy: -224.952124 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -55.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -617.383802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.383802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.383802 (E_RNA) where: Base-Base interactions energy: -408.479 where: short stacking energy: -191.292 Base-Backbone interact. energy: -1.260 local terms energy: -207.645250 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -522.005172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.005172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.005172 (E_RNA) where: Base-Base interactions energy: -322.539 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.261 local terms energy: -199.205407 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -546.862453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.862453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.862453 (E_RNA) where: Base-Base interactions energy: -348.155 where: short stacking energy: -158.217 Base-Backbone interact. energy: -1.723 local terms energy: -196.984089 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -344.125252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.125252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.125252 (E_RNA) where: Base-Base interactions energy: -180.536 where: short stacking energy: -111.513 Base-Backbone interact. energy: -0.143 local terms energy: -163.446232 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -307.883833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.883833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.883833 (E_RNA) where: Base-Base interactions energy: -161.952 where: short stacking energy: -99.108 Base-Backbone interact. energy: 0.594 local terms energy: -146.525799 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -14.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -216.732836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.732836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.732836 (E_RNA) where: Base-Base interactions energy: -76.970 where: short stacking energy: -70.457 Base-Backbone interact. energy: 3.286 local terms energy: -143.049135 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -21.389 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: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -755.555909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.555909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.555909 (E_RNA) where: Base-Base interactions energy: -509.765 where: short stacking energy: -229.084 Base-Backbone interact. energy: -1.850 local terms energy: -243.941068 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -67.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -733.177983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.177983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.177983 (E_RNA) where: Base-Base interactions energy: -505.003 where: short stacking energy: -227.259 Base-Backbone interact. energy: 2.007 local terms energy: -230.181172 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -61.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -672.643234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.643234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.643234 (E_RNA) where: Base-Base interactions energy: -433.886 where: short stacking energy: -217.171 Base-Backbone interact. energy: 0.143 local terms energy: -238.899898 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -66.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -639.710246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.710246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.710246 (E_RNA) where: Base-Base interactions energy: -430.743 where: short stacking energy: -178.145 Base-Backbone interact. energy: -0.907 local terms energy: -208.060577 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -591.214741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.214741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.214741 (E_RNA) where: Base-Base interactions energy: -395.924 where: short stacking energy: -173.487 Base-Backbone interact. energy: 0.011 local terms energy: -195.301345 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -42.278 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: 243 Temperature: 1.150000 Total energy: -553.788417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.788417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.788417 (E_RNA) where: Base-Base interactions energy: -379.463 where: short stacking energy: -171.766 Base-Backbone interact. energy: 0.522 local terms energy: -174.847241 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -38.924 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: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -476.165887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.165887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.165887 (E_RNA) where: Base-Base interactions energy: -291.999 where: short stacking energy: -158.600 Base-Backbone interact. energy: 1.309 local terms energy: -185.475062 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -395.050294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.050294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.050294 (E_RNA) where: Base-Base interactions energy: -234.051 where: short stacking energy: -127.567 Base-Backbone interact. energy: 0.167 local terms energy: -161.166268 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -26.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -306.971778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.971778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.971778 (E_RNA) where: Base-Base interactions energy: -154.467 where: short stacking energy: -86.209 Base-Backbone interact. energy: -1.644 local terms energy: -150.861091 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -5.826 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: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -198.013788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.013788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.013788 (E_RNA) where: Base-Base interactions energy: -76.093 where: short stacking energy: -57.116 Base-Backbone interact. energy: 1.428 local terms energy: -123.348599 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: 1.814 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: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -746.138984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.138984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.138984 (E_RNA) where: Base-Base interactions energy: -498.659 where: short stacking energy: -227.649 Base-Backbone interact. energy: -3.311 local terms energy: -244.169155 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -68.276 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: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -767.153579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.153579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.153579 (E_RNA) where: Base-Base interactions energy: -532.616 where: short stacking energy: -236.413 Base-Backbone interact. energy: -0.337 local terms energy: -234.200022 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -64.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -641.641073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.641073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.641073 (E_RNA) where: Base-Base interactions energy: -425.325 where: short stacking energy: -190.734 Base-Backbone interact. energy: -2.703 local terms energy: -213.613373 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -636.644408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.644408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.644408 (E_RNA) where: Base-Base interactions energy: -425.238 where: short stacking energy: -205.758 Base-Backbone interact. energy: -0.439 local terms energy: -210.966785 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -60.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -584.475488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.475488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.475488 (E_RNA) where: Base-Base interactions energy: -384.903 where: short stacking energy: -168.148 Base-Backbone interact. energy: -2.171 local terms energy: -197.401709 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -42.892 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: 244 Temperature: 1.150000 Total energy: -582.114226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.114226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.114226 (E_RNA) where: Base-Base interactions energy: -378.094 where: short stacking energy: -173.706 Base-Backbone interact. energy: -1.340 local terms energy: -202.679512 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -466.088477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.088477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.088477 (E_RNA) where: Base-Base interactions energy: -288.166 where: short stacking energy: -151.388 Base-Backbone interact. energy: -0.459 local terms energy: -177.464267 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -429.144658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.144658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.144658 (E_RNA) where: Base-Base interactions energy: -264.840 where: short stacking energy: -132.350 Base-Backbone interact. energy: -1.104 local terms energy: -163.200636 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -23.316 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: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -238.004901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.004901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.004901 (E_RNA) where: Base-Base interactions energy: -101.466 where: short stacking energy: -70.019 Base-Backbone interact. energy: -2.035 local terms energy: -134.504436 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -1.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -199.880436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.880436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.880436 (E_RNA) where: Base-Base interactions energy: -60.055 where: short stacking energy: -55.661 Base-Backbone interact. energy: -0.647 local terms energy: -139.177978 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: 2.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -747.707813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.707813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.707813 (E_RNA) where: Base-Base interactions energy: -509.166 where: short stacking energy: -227.778 Base-Backbone interact. energy: -1.695 local terms energy: -236.846252 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -62.445 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: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -764.555918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.555918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.555918 (E_RNA) where: Base-Base interactions energy: -529.784 where: short stacking energy: -228.440 Base-Backbone interact. energy: 1.699 local terms energy: -236.471020 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -65.252 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: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -655.990486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.990486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.990486 (E_RNA) where: Base-Base interactions energy: -443.221 where: short stacking energy: -187.440 Base-Backbone interact. energy: 1.094 local terms energy: -213.863432 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -649.471732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.471732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.471732 (E_RNA) where: Base-Base interactions energy: -432.098 where: short stacking energy: -215.149 Base-Backbone interact. energy: -0.724 local terms energy: -216.649541 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -53.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -607.022857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.022857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.022857 (E_RNA) where: Base-Base interactions energy: -403.505 where: short stacking energy: -194.007 Base-Backbone interact. energy: -0.432 local terms energy: -203.086075 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -577.054524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.054524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.054524 (E_RNA) where: Base-Base interactions energy: -389.424 where: short stacking energy: -179.248 Base-Backbone interact. energy: -1.441 local terms energy: -186.190217 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -49.167 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: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -463.608713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.608713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.608713 (E_RNA) where: Base-Base interactions energy: -279.448 where: short stacking energy: -151.495 Base-Backbone interact. energy: 2.962 local terms energy: -187.123277 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -234.241369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.241369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.241369 (E_RNA) where: Base-Base interactions energy: -98.272 where: short stacking energy: -84.445 Base-Backbone interact. energy: -2.179 local terms energy: -133.791112 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -340.988180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.988180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.988180 (E_RNA) where: Base-Base interactions energy: -203.369 where: short stacking energy: -97.236 Base-Backbone interact. energy: -1.136 local terms energy: -136.483064 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -14.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -195.929214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.929214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.929214 (E_RNA) where: Base-Base interactions energy: -75.773 where: short stacking energy: -62.738 Base-Backbone interact. energy: -0.122 local terms energy: -120.033826 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -16.603 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: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -781.869940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.869940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.869940 (E_RNA) where: Base-Base interactions energy: -515.060 where: short stacking energy: -242.130 Base-Backbone interact. energy: -1.757 local terms energy: -265.053019 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -39.908 tors. eta vs tors. theta energy: -68.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -744.116367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.116367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.116367 (E_RNA) where: Base-Base interactions energy: -502.200 where: short stacking energy: -217.339 Base-Backbone interact. energy: -4.533 local terms energy: -237.383584 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -62.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -666.648126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.648126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.648126 (E_RNA) where: Base-Base interactions energy: -448.999 where: short stacking energy: -212.473 Base-Backbone interact. energy: -1.249 local terms energy: -216.400211 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -60.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -652.977650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.977650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.977650 (E_RNA) where: Base-Base interactions energy: -442.769 where: short stacking energy: -188.238 Base-Backbone interact. energy: -0.742 local terms energy: -209.466797 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -52.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -591.633451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.633451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.633451 (E_RNA) where: Base-Base interactions energy: -373.868 where: short stacking energy: -182.142 Base-Backbone interact. energy: -0.306 local terms energy: -217.459083 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -571.475715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.475715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.475715 (E_RNA) where: Base-Base interactions energy: -372.719 where: short stacking energy: -177.247 Base-Backbone interact. energy: -2.083 local terms energy: -196.673317 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -470.341503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.341503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.341503 (E_RNA) where: Base-Base interactions energy: -277.223 where: short stacking energy: -168.364 Base-Backbone interact. energy: 1.716 local terms energy: -194.834932 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -245.014827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.014827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.014827 (E_RNA) where: Base-Base interactions energy: -108.432 where: short stacking energy: -79.745 Base-Backbone interact. energy: -3.138 local terms energy: -133.444953 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -5.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -356.592487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.592487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.592487 (E_RNA) where: Base-Base interactions energy: -199.560 where: short stacking energy: -106.201 Base-Backbone interact. energy: -0.705 local terms energy: -156.327917 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -11.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -280.516582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.516582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.516582 (E_RNA) where: Base-Base interactions energy: -129.709 where: short stacking energy: -74.882 Base-Backbone interact. energy: -0.694 local terms energy: -150.114064 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -6.074 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: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -766.984882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.984882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.984882 (E_RNA) where: Base-Base interactions energy: -530.572 where: short stacking energy: -235.665 Base-Backbone interact. energy: -1.404 local terms energy: -235.009242 where: bonds (distance) C4'-P energy: -48.884 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -61.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -744.332450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.332450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.332450 (E_RNA) where: Base-Base interactions energy: -512.837 where: short stacking energy: -229.846 Base-Backbone interact. energy: -3.998 local terms energy: -227.496964 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -63.803 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: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -663.623820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.623820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.623820 (E_RNA) where: Base-Base interactions energy: -442.473 where: short stacking energy: -205.500 Base-Backbone interact. energy: -1.383 local terms energy: -219.768052 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -634.545708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.545708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.545708 (E_RNA) where: Base-Base interactions energy: -449.907 where: short stacking energy: -190.199 Base-Backbone interact. energy: -0.907 local terms energy: -183.731295 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -560.058465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.058465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.058465 (E_RNA) where: Base-Base interactions energy: -371.076 where: short stacking energy: -173.278 Base-Backbone interact. energy: 0.967 local terms energy: -189.949128 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -37.894 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: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -569.184322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.184322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.184322 (E_RNA) where: Base-Base interactions energy: -367.810 where: short stacking energy: -168.840 Base-Backbone interact. energy: -0.674 local terms energy: -200.700018 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -451.848779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.848779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.848779 (E_RNA) where: Base-Base interactions energy: -279.642 where: short stacking energy: -142.672 Base-Backbone interact. energy: -1.001 local terms energy: -171.205835 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -31.829 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: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -429.286131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.286131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.286131 (E_RNA) where: Base-Base interactions energy: -236.648 where: short stacking energy: -140.264 Base-Backbone interact. energy: -2.458 local terms energy: -190.180109 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -252.091342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.091342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.091342 (E_RNA) where: Base-Base interactions energy: -116.814 where: short stacking energy: -92.489 Base-Backbone interact. energy: 0.235 local terms energy: -135.511816 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -11.173 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: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -207.743199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.743199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.743199 (E_RNA) where: Base-Base interactions energy: -69.291 where: short stacking energy: -63.521 Base-Backbone interact. energy: -0.086 local terms energy: -138.366341 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -1.284 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: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -776.401495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.401495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.401495 (E_RNA) where: Base-Base interactions energy: -535.785 where: short stacking energy: -236.403 Base-Backbone interact. energy: -1.473 local terms energy: -239.143363 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -55.600 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -67.445 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: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -725.306649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.306649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.306649 (E_RNA) where: Base-Base interactions energy: -491.224 where: short stacking energy: -224.172 Base-Backbone interact. energy: 0.741 local terms energy: -234.823373 where: bonds (distance) C4'-P energy: -48.765 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -60.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -655.027212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.027212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.027212 (E_RNA) where: Base-Base interactions energy: -428.908 where: short stacking energy: -198.493 Base-Backbone interact. energy: -1.623 local terms energy: -224.496093 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -53.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -647.480893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.480893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.480893 (E_RNA) where: Base-Base interactions energy: -431.767 where: short stacking energy: -192.411 Base-Backbone interact. energy: -2.251 local terms energy: -213.463470 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -52.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -589.287234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.287234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.287234 (E_RNA) where: Base-Base interactions energy: -405.013 where: short stacking energy: -169.250 Base-Backbone interact. energy: -0.103 local terms energy: -184.171986 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -45.913 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: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -551.185959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.185959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.185959 (E_RNA) where: Base-Base interactions energy: -366.919 where: short stacking energy: -174.331 Base-Backbone interact. energy: -1.173 local terms energy: -183.093073 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -469.695792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.695792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.695792 (E_RNA) where: Base-Base interactions energy: -287.629 where: short stacking energy: -151.846 Base-Backbone interact. energy: -1.007 local terms energy: -181.059713 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -448.032331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.032331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.032331 (E_RNA) where: Base-Base interactions energy: -280.246 where: short stacking energy: -142.158 Base-Backbone interact. energy: -1.345 local terms energy: -166.441440 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -31.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -235.416488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.416488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.416488 (E_RNA) where: Base-Base interactions energy: -95.477 where: short stacking energy: -61.865 Base-Backbone interact. energy: -1.017 local terms energy: -138.921970 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: 1.029 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: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -222.933378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.933378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.933378 (E_RNA) where: Base-Base interactions energy: -87.085 where: short stacking energy: -80.315 Base-Backbone interact. energy: 1.007 local terms energy: -136.855394 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -5.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -770.681014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.681014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.681014 (E_RNA) where: Base-Base interactions energy: -527.227 where: short stacking energy: -237.500 Base-Backbone interact. energy: -0.880 local terms energy: -242.573916 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -63.867 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: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -690.241353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.241353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.241353 (E_RNA) where: Base-Base interactions energy: -461.729 where: short stacking energy: -194.737 Base-Backbone interact. energy: -0.548 local terms energy: -227.963866 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -726.076624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.076624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.076624 (E_RNA) where: Base-Base interactions energy: -500.526 where: short stacking energy: -222.212 Base-Backbone interact. energy: -2.568 local terms energy: -222.983311 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -63.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -631.842467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.842467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.842467 (E_RNA) where: Base-Base interactions energy: -432.360 where: short stacking energy: -197.144 Base-Backbone interact. energy: -0.262 local terms energy: -199.220249 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -615.631642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.631642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.631642 (E_RNA) where: Base-Base interactions energy: -391.308 where: short stacking energy: -186.970 Base-Backbone interact. energy: -0.966 local terms energy: -223.357190 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -54.552 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: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -546.579594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.579594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.579594 (E_RNA) where: Base-Base interactions energy: -344.182 where: short stacking energy: -155.144 Base-Backbone interact. energy: -0.029 local terms energy: -202.369083 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -469.630739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.630739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.630739 (E_RNA) where: Base-Base interactions energy: -283.237 where: short stacking energy: -148.538 Base-Backbone interact. energy: -0.882 local terms energy: -185.511787 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -37.339 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: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -388.065912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.065912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.065912 (E_RNA) where: Base-Base interactions energy: -243.205 where: short stacking energy: -123.279 Base-Backbone interact. energy: 2.108 local terms energy: -146.969734 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -18.748 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: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -235.350244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.350244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.350244 (E_RNA) where: Base-Base interactions energy: -96.356 where: short stacking energy: -91.315 Base-Backbone interact. energy: -0.254 local terms energy: -138.740028 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -5.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -209.296455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.296455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.296455 (E_RNA) where: Base-Base interactions energy: -76.470 where: short stacking energy: -60.441 Base-Backbone interact. energy: -0.750 local terms energy: -132.076330 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: 1.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -771.793937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.793937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.793937 (E_RNA) where: Base-Base interactions energy: -527.664 where: short stacking energy: -238.191 Base-Backbone interact. energy: 0.573 local terms energy: -244.703616 where: bonds (distance) C4'-P energy: -47.935 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -64.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -693.403480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.403480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.403480 (E_RNA) where: Base-Base interactions energy: -480.155 where: short stacking energy: -185.160 Base-Backbone interact. energy: 1.597 local terms energy: -214.845651 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -717.569313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.569313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.569313 (E_RNA) where: Base-Base interactions energy: -477.782 where: short stacking energy: -216.991 Base-Backbone interact. energy: -2.264 local terms energy: -237.523647 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -66.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -633.633092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.633092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.633092 (E_RNA) where: Base-Base interactions energy: -419.169 where: short stacking energy: -216.825 Base-Backbone interact. energy: -1.575 local terms energy: -212.889890 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -52.486 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: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -642.061549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.061549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.061549 (E_RNA) where: Base-Base interactions energy: -432.463 where: short stacking energy: -198.889 Base-Backbone interact. energy: 0.485 local terms energy: -210.083719 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -62.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -552.932347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.932347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.932347 (E_RNA) where: Base-Base interactions energy: -349.557 where: short stacking energy: -165.680 Base-Backbone interact. energy: -1.108 local terms energy: -202.267908 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -470.109211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.109211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.109211 (E_RNA) where: Base-Base interactions energy: -281.575 where: short stacking energy: -137.160 Base-Backbone interact. energy: -0.532 local terms energy: -188.002847 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -375.741140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.741140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.741140 (E_RNA) where: Base-Base interactions energy: -208.330 where: short stacking energy: -110.046 Base-Backbone interact. energy: -0.437 local terms energy: -166.973963 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -25.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -215.952933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.952933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.952933 (E_RNA) where: Base-Base interactions energy: -79.840 where: short stacking energy: -66.725 Base-Backbone interact. energy: 2.221 local terms energy: -138.333588 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -8.032 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: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -230.013049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.013049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.013049 (E_RNA) where: Base-Base interactions energy: -106.708 where: short stacking energy: -61.099 Base-Backbone interact. energy: -1.673 local terms energy: -121.632700 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: 6.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -762.694001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.694001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.694001 (E_RNA) where: Base-Base interactions energy: -533.197 where: short stacking energy: -225.477 Base-Backbone interact. energy: -0.324 local terms energy: -229.172492 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -63.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -729.129776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.129776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.129776 (E_RNA) where: Base-Base interactions energy: -504.347 where: short stacking energy: -211.480 Base-Backbone interact. energy: 0.252 local terms energy: -225.034159 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -53.177 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: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -686.497990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.497990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.497990 (E_RNA) where: Base-Base interactions energy: -464.339 where: short stacking energy: -204.850 Base-Backbone interact. energy: -1.010 local terms energy: -221.149244 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -50.987 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -51.623 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: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -653.551400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.551400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.551400 (E_RNA) where: Base-Base interactions energy: -434.636 where: short stacking energy: -214.484 Base-Backbone interact. energy: -0.519 local terms energy: -218.396314 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -53.826 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: 251 Temperature: 1.100000 Total energy: -611.709886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.709886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.709886 (E_RNA) where: Base-Base interactions energy: -394.014 where: short stacking energy: -190.285 Base-Backbone interact. energy: -0.098 local terms energy: -217.598056 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -55.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -571.383927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.383927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.383927 (E_RNA) where: Base-Base interactions energy: -367.535 where: short stacking energy: -180.292 Base-Backbone interact. energy: -1.108 local terms energy: -202.741559 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -447.241847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.241847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.241847 (E_RNA) where: Base-Base interactions energy: -279.744 where: short stacking energy: -145.705 Base-Backbone interact. energy: -1.325 local terms energy: -166.172264 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -372.317910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.317910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.317910 (E_RNA) where: Base-Base interactions energy: -214.818 where: short stacking energy: -102.976 Base-Backbone interact. energy: 1.435 local terms energy: -158.934812 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -13.487 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: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -211.800492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.800492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.800492 (E_RNA) where: Base-Base interactions energy: -71.301 where: short stacking energy: -60.497 Base-Backbone interact. energy: -1.073 local terms energy: -139.426230 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: 1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -233.887016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.887016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.887016 (E_RNA) where: Base-Base interactions energy: -123.528 where: short stacking energy: -89.179 Base-Backbone interact. energy: 1.947 local terms energy: -112.306757 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: 0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -782.983004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.983004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.983004 (E_RNA) where: Base-Base interactions energy: -548.350 where: short stacking energy: -239.167 Base-Backbone interact. energy: -1.037 local terms energy: -233.596214 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -40.684 tors. eta vs tors. theta energy: -56.291 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: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -735.695188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.695188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.695188 (E_RNA) where: Base-Base interactions energy: -494.943 where: short stacking energy: -218.553 Base-Backbone interact. energy: -1.666 local terms energy: -239.087142 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -40.099 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: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -646.384613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.384613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.384613 (E_RNA) where: Base-Base interactions energy: -427.695 where: short stacking energy: -200.391 Base-Backbone interact. energy: 0.175 local terms energy: -218.864651 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -55.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -622.142899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.142899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.142899 (E_RNA) where: Base-Base interactions energy: -413.535 where: short stacking energy: -177.099 Base-Backbone interact. energy: -0.610 local terms energy: -207.997428 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -627.694858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.694858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.694858 (E_RNA) where: Base-Base interactions energy: -411.518 where: short stacking energy: -218.161 Base-Backbone interact. energy: -0.618 local terms energy: -215.558714 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -62.212 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: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -566.098444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.098444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.098444 (E_RNA) where: Base-Base interactions energy: -370.512 where: short stacking energy: -175.996 Base-Backbone interact. energy: -0.691 local terms energy: -194.895251 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -44.704 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: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -496.024153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.024153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.024153 (E_RNA) where: Base-Base interactions energy: -321.025 where: short stacking energy: -155.359 Base-Backbone interact. energy: 6.414 local terms energy: -181.413044 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -420.951088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.951088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.951088 (E_RNA) where: Base-Base interactions energy: -258.855 where: short stacking energy: -126.637 Base-Backbone interact. energy: -1.088 local terms energy: -161.008739 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -225.537385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.537385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.537385 (E_RNA) where: Base-Base interactions energy: -86.435 where: short stacking energy: -77.931 Base-Backbone interact. energy: -0.615 local terms energy: -138.487196 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -23.927 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: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -235.365038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.365038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.365038 (E_RNA) where: Base-Base interactions energy: -101.695 where: short stacking energy: -89.647 Base-Backbone interact. energy: -0.201 local terms energy: -133.469955 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -8.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -774.346992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.346992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.346992 (E_RNA) where: Base-Base interactions energy: -527.427 where: short stacking energy: -235.381 Base-Backbone interact. energy: -1.003 local terms energy: -245.917235 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -66.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -697.889556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.889556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.889556 (E_RNA) where: Base-Base interactions energy: -479.911 where: short stacking energy: -205.122 Base-Backbone interact. energy: -3.306 local terms energy: -214.672934 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -56.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -642.147012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.147012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.147012 (E_RNA) where: Base-Base interactions energy: -433.894 where: short stacking energy: -200.403 Base-Backbone interact. energy: -1.031 local terms energy: -207.221634 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -48.076 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: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -626.275328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.275328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.275328 (E_RNA) where: Base-Base interactions energy: -433.682 where: short stacking energy: -206.138 Base-Backbone interact. energy: -2.773 local terms energy: -189.819785 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -47.873 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: 253 Temperature: 1.100000 Total energy: -596.557310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.557310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.557310 (E_RNA) where: Base-Base interactions energy: -381.276 where: short stacking energy: -184.192 Base-Backbone interact. energy: -3.473 local terms energy: -211.808332 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -567.908801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.908801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.908801 (E_RNA) where: Base-Base interactions energy: -366.189 where: short stacking energy: -174.070 Base-Backbone interact. energy: -0.776 local terms energy: -200.944013 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -444.923766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.923766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.923766 (E_RNA) where: Base-Base interactions energy: -289.375 where: short stacking energy: -150.050 Base-Backbone interact. energy: 0.360 local terms energy: -155.909364 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -436.780082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.780082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.780082 (E_RNA) where: Base-Base interactions energy: -263.403 where: short stacking energy: -128.537 Base-Backbone interact. energy: 0.980 local terms energy: -174.357195 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -29.250 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: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -230.195587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.195587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.195587 (E_RNA) where: Base-Base interactions energy: -77.641 where: short stacking energy: -56.482 Base-Backbone interact. energy: -0.195 local terms energy: -152.359250 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -2.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -200.226032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.226032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.226032 (E_RNA) where: Base-Base interactions energy: -64.371 where: short stacking energy: -63.840 Base-Backbone interact. energy: -0.630 local terms energy: -135.225701 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: 1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -783.225469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.225469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.225469 (E_RNA) where: Base-Base interactions energy: -530.697 where: short stacking energy: -239.569 Base-Backbone interact. energy: -0.704 local terms energy: -251.824905 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -41.358 tors. eta vs tors. theta energy: -65.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -712.973306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.973306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.973306 (E_RNA) where: Base-Base interactions energy: -484.475 where: short stacking energy: -194.632 Base-Backbone interact. energy: -1.837 local terms energy: -226.661101 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -48.109 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -58.922 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: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -648.350589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.350589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.350589 (E_RNA) where: Base-Base interactions energy: -439.937 where: short stacking energy: -184.593 Base-Backbone interact. energy: -1.183 local terms energy: -207.230522 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -26.141 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: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -612.073020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.073020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.073020 (E_RNA) where: Base-Base interactions energy: -412.489 where: short stacking energy: -187.838 Base-Backbone interact. energy: -2.165 local terms energy: -197.418303 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -575.874730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.874730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.874730 (E_RNA) where: Base-Base interactions energy: -380.221 where: short stacking energy: -176.369 Base-Backbone interact. energy: 0.593 local terms energy: -196.246358 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -36.517 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -552.762438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.762438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.762438 (E_RNA) where: Base-Base interactions energy: -350.648 where: short stacking energy: -173.375 Base-Backbone interact. energy: 1.306 local terms energy: -203.420053 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -466.737592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.737592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.737592 (E_RNA) where: Base-Base interactions energy: -272.983 where: short stacking energy: -137.182 Base-Backbone interact. energy: 0.621 local terms energy: -194.375539 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -474.579317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.579317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.579317 (E_RNA) where: Base-Base interactions energy: -283.686 where: short stacking energy: -136.132 Base-Backbone interact. energy: -0.113 local terms energy: -190.780812 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -38.182 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: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -222.554366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.554366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.554366 (E_RNA) where: Base-Base interactions energy: -103.066 where: short stacking energy: -72.174 Base-Backbone interact. energy: 4.704 local terms energy: -124.192471 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: 0.378 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: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -206.534145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.534145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.534145 (E_RNA) where: Base-Base interactions energy: -85.384 where: short stacking energy: -72.472 Base-Backbone interact. energy: 1.113 local terms energy: -122.263638 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -3.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -772.507147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.507147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.507147 (E_RNA) where: Base-Base interactions energy: -510.472 where: short stacking energy: -246.867 Base-Backbone interact. energy: -1.108 local terms energy: -260.927862 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -52.621 flat angles C4'-P-C4' energy: -55.540 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -69.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -717.125241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.125241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.125241 (E_RNA) where: Base-Base interactions energy: -484.788 where: short stacking energy: -216.646 Base-Backbone interact. energy: -2.338 local terms energy: -229.999490 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -60.232 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: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -645.397396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.397396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.397396 (E_RNA) where: Base-Base interactions energy: -427.834 where: short stacking energy: -209.573 Base-Backbone interact. energy: -1.461 local terms energy: -216.102505 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -55.505 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: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -602.462130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.462130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.462130 (E_RNA) where: Base-Base interactions energy: -381.331 where: short stacking energy: -191.266 Base-Backbone interact. energy: -1.047 local terms energy: -220.084136 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -56.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -600.600344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.600344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.600344 (E_RNA) where: Base-Base interactions energy: -387.502 where: short stacking energy: -176.451 Base-Backbone interact. energy: -1.153 local terms energy: -211.944675 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -48.705 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: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -556.491183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.491183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.491183 (E_RNA) where: Base-Base interactions energy: -354.754 where: short stacking energy: -178.382 Base-Backbone interact. energy: -0.358 local terms energy: -201.378699 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -498.153270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.153270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.153270 (E_RNA) where: Base-Base interactions energy: -281.949 where: short stacking energy: -153.751 Base-Backbone interact. energy: -0.806 local terms energy: -215.397729 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -447.736204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.736204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.736204 (E_RNA) where: Base-Base interactions energy: -262.209 where: short stacking energy: -129.180 Base-Backbone interact. energy: -2.600 local terms energy: -182.927291 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -231.775246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.775246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.775246 (E_RNA) where: Base-Base interactions energy: -90.726 where: short stacking energy: -71.841 Base-Backbone interact. energy: -4.685 local terms energy: -136.364109 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -23.841 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: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -220.582126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.582126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.582126 (E_RNA) where: Base-Base interactions energy: -85.121 where: short stacking energy: -58.052 Base-Backbone interact. energy: -0.812 local terms energy: -134.648954 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: 7.285 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: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -767.374991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.374991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.374991 (E_RNA) where: Base-Base interactions energy: -527.478 where: short stacking energy: -219.769 Base-Backbone interact. energy: -0.836 local terms energy: -239.060833 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -38.641 tors. eta vs tors. theta energy: -65.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -724.340076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.340076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.340076 (E_RNA) where: Base-Base interactions energy: -498.204 where: short stacking energy: -206.164 Base-Backbone interact. energy: -2.023 local terms energy: -224.113398 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -57.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -618.879117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.879117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.879117 (E_RNA) where: Base-Base interactions energy: -395.147 where: short stacking energy: -195.108 Base-Backbone interact. energy: -0.657 local terms energy: -223.075411 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -54.811 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: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -657.136597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.136597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.136597 (E_RNA) where: Base-Base interactions energy: -447.542 where: short stacking energy: -210.232 Base-Backbone interact. energy: -0.140 local terms energy: -209.453865 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -36.869 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: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -586.983813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.983813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.983813 (E_RNA) where: Base-Base interactions energy: -394.245 where: short stacking energy: -174.761 Base-Backbone interact. energy: -0.672 local terms energy: -192.066667 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -548.870387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.870387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.870387 (E_RNA) where: Base-Base interactions energy: -349.749 where: short stacking energy: -161.501 Base-Backbone interact. energy: -2.708 local terms energy: -196.413600 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -38.330 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: 256 Temperature: 1.200000 Total energy: -462.848949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.848949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.848949 (E_RNA) where: Base-Base interactions energy: -262.241 where: short stacking energy: -140.326 Base-Backbone interact. energy: -0.685 local terms energy: -199.922787 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -441.454939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.454939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.454939 (E_RNA) where: Base-Base interactions energy: -270.723 where: short stacking energy: -129.352 Base-Backbone interact. energy: -1.391 local terms energy: -169.340448 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -32.329 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: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -237.881105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.881105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.881105 (E_RNA) where: Base-Base interactions energy: -113.035 where: short stacking energy: -77.691 Base-Backbone interact. energy: 0.055 local terms energy: -124.900681 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: 5.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -201.029572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.029572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.029572 (E_RNA) where: Base-Base interactions energy: -71.646 where: short stacking energy: -51.995 Base-Backbone interact. energy: 0.393 local terms energy: -129.777180 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: 2.654 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: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -763.297709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.297709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.297709 (E_RNA) where: Base-Base interactions energy: -512.866 where: short stacking energy: -241.715 Base-Backbone interact. energy: -0.206 local terms energy: -250.225661 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -68.343 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: 257 Temperature: 0.950000 Total energy: -728.096602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.096602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.096602 (E_RNA) where: Base-Base interactions energy: -505.174 where: short stacking energy: -216.680 Base-Backbone interact. energy: -2.926 local terms energy: -219.996200 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -55.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -620.046264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.046264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.046264 (E_RNA) where: Base-Base interactions energy: -391.572 where: short stacking energy: -184.687 Base-Backbone interact. energy: -1.468 local terms energy: -227.006606 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -47.448 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -615.792658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.792658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.792658 (E_RNA) where: Base-Base interactions energy: -421.968 where: short stacking energy: -191.614 Base-Backbone interact. energy: 2.453 local terms energy: -196.278201 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -645.289097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.289097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.289097 (E_RNA) where: Base-Base interactions energy: -454.351 where: short stacking energy: -194.131 Base-Backbone interact. energy: -1.452 local terms energy: -189.486101 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -565.076064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.076064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.076064 (E_RNA) where: Base-Base interactions energy: -357.227 where: short stacking energy: -170.229 Base-Backbone interact. energy: -1.028 local terms energy: -206.820665 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -450.534909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.534909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.534909 (E_RNA) where: Base-Base interactions energy: -281.574 where: short stacking energy: -145.502 Base-Backbone interact. energy: -0.593 local terms energy: -168.367764 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -27.468 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: 257 Temperature: 1.250000 Total energy: -405.196396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.196396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.196396 (E_RNA) where: Base-Base interactions energy: -231.864 where: short stacking energy: -106.688 Base-Backbone interact. energy: -0.156 local terms energy: -173.176469 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -22.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -287.707063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.707063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.707063 (E_RNA) where: Base-Base interactions energy: -130.140 where: short stacking energy: -93.394 Base-Backbone interact. energy: -1.274 local terms energy: -156.293622 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -23.604 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: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -272.350794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.350794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.350794 (E_RNA) where: Base-Base interactions energy: -130.618 where: short stacking energy: -85.269 Base-Backbone interact. energy: -0.426 local terms energy: -141.306494 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -9.709 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: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -765.384794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.384794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.384794 (E_RNA) where: Base-Base interactions energy: -530.061 where: short stacking energy: -229.208 Base-Backbone interact. energy: 3.604 local terms energy: -238.927306 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -53.063 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -66.880 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: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -734.441873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.441873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.441873 (E_RNA) where: Base-Base interactions energy: -497.447 where: short stacking energy: -216.904 Base-Backbone interact. energy: -1.176 local terms energy: -235.818929 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -64.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -642.920173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.920173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.920173 (E_RNA) where: Base-Base interactions energy: -435.763 where: short stacking energy: -190.978 Base-Backbone interact. energy: -1.014 local terms energy: -206.144117 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -614.991547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.991547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.991547 (E_RNA) where: Base-Base interactions energy: -386.265 where: short stacking energy: -194.010 Base-Backbone interact. energy: -0.273 local terms energy: -228.453036 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -56.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -642.668703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.668703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.668703 (E_RNA) where: Base-Base interactions energy: -449.433 where: short stacking energy: -185.781 Base-Backbone interact. energy: -1.918 local terms energy: -191.317190 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -568.233492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.233492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.233492 (E_RNA) where: Base-Base interactions energy: -362.659 where: short stacking energy: -175.551 Base-Backbone interact. energy: -0.948 local terms energy: -204.627277 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -51.370 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: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -483.918735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.918735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.918735 (E_RNA) where: Base-Base interactions energy: -293.725 where: short stacking energy: -154.991 Base-Backbone interact. energy: -2.290 local terms energy: -187.903617 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -30.087 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: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -415.557159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.557159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.557159 (E_RNA) where: Base-Base interactions energy: -248.371 where: short stacking energy: -133.487 Base-Backbone interact. energy: -0.458 local terms energy: -166.727406 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -23.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -219.734678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.734678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.734678 (E_RNA) where: Base-Base interactions energy: -75.405 where: short stacking energy: -65.982 Base-Backbone interact. energy: -0.667 local terms energy: -143.662462 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: 0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -204.736565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.736565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.736565 (E_RNA) where: Base-Base interactions energy: -83.224 where: short stacking energy: -77.450 Base-Backbone interact. energy: 1.465 local terms energy: -122.977892 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: 5.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -765.790330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.790330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.790330 (E_RNA) where: Base-Base interactions energy: -520.355 where: short stacking energy: -212.129 Base-Backbone interact. energy: -2.223 local terms energy: -243.212500 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -53.595 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -63.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -709.888502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.888502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.888502 (E_RNA) where: Base-Base interactions energy: -475.210 where: short stacking energy: -208.268 Base-Backbone interact. energy: -2.102 local terms energy: -232.576704 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -64.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -654.464239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.464239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.464239 (E_RNA) where: Base-Base interactions energy: -438.378 where: short stacking energy: -205.335 Base-Backbone interact. energy: -0.896 local terms energy: -215.189965 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -52.466 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -53.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -644.476184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.476184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.476184 (E_RNA) where: Base-Base interactions energy: -432.097 where: short stacking energy: -182.753 Base-Backbone interact. energy: -0.350 local terms energy: -212.028873 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -31.948 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: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -593.568478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.568478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.568478 (E_RNA) where: Base-Base interactions energy: -389.191 where: short stacking energy: -184.859 Base-Backbone interact. energy: 0.470 local terms energy: -204.847277 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -583.127731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.127731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.127731 (E_RNA) where: Base-Base interactions energy: -383.207 where: short stacking energy: -203.230 Base-Backbone interact. energy: -1.683 local terms energy: -198.238231 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -473.481114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.481114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.481114 (E_RNA) where: Base-Base interactions energy: -284.573 where: short stacking energy: -158.377 Base-Backbone interact. energy: 0.972 local terms energy: -189.879936 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -36.248 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: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -434.695361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.695361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.695361 (E_RNA) where: Base-Base interactions energy: -266.830 where: short stacking energy: -132.941 Base-Backbone interact. energy: -0.723 local terms energy: -167.141766 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -214.474917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.474917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.474917 (E_RNA) where: Base-Base interactions energy: -71.167 where: short stacking energy: -61.053 Base-Backbone interact. energy: -0.854 local terms energy: -142.453551 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -200.614241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.614241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.614241 (E_RNA) where: Base-Base interactions energy: -72.763 where: short stacking energy: -70.241 Base-Backbone interact. energy: 2.511 local terms energy: -130.362517 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: 1.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -784.336979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.336979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.336979 (E_RNA) where: Base-Base interactions energy: -529.440 where: short stacking energy: -239.658 Base-Backbone interact. energy: -1.433 local terms energy: -253.464317 where: bonds (distance) C4'-P energy: -47.005 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -53.001 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -64.183 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: 260 Temperature: 0.950000 Total energy: -710.356745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.356745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.356745 (E_RNA) where: Base-Base interactions energy: -488.180 where: short stacking energy: -217.540 Base-Backbone interact. energy: -1.968 local terms energy: -220.209397 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -60.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -647.023565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.023565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.023565 (E_RNA) where: Base-Base interactions energy: -426.967 where: short stacking energy: -179.308 Base-Backbone interact. energy: -1.446 local terms energy: -218.611080 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -635.396867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.396867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.396867 (E_RNA) where: Base-Base interactions energy: -416.572 where: short stacking energy: -207.954 Base-Backbone interact. energy: -0.567 local terms energy: -218.258205 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -52.754 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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -587.005989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.005989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.005989 (E_RNA) where: Base-Base interactions energy: -382.311 where: short stacking energy: -180.301 Base-Backbone interact. energy: -0.572 local terms energy: -204.122860 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -53.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -572.881426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.881426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.881426 (E_RNA) where: Base-Base interactions energy: -376.536 where: short stacking energy: -182.144 Base-Backbone interact. energy: -0.201 local terms energy: -196.144764 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -474.911616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.911616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.911616 (E_RNA) where: Base-Base interactions energy: -289.257 where: short stacking energy: -173.838 Base-Backbone interact. energy: -0.082 local terms energy: -185.572115 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -455.101016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.101016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.101016 (E_RNA) where: Base-Base interactions energy: -290.282 where: short stacking energy: -155.622 Base-Backbone interact. energy: -0.675 local terms energy: -164.144705 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -32.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -239.968506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.968506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.968506 (E_RNA) where: Base-Base interactions energy: -94.025 where: short stacking energy: -86.469 Base-Backbone interact. energy: -0.596 local terms energy: -145.347246 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -5.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -211.224534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.224534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.224534 (E_RNA) where: Base-Base interactions energy: -76.060 where: short stacking energy: -56.485 Base-Backbone interact. energy: -0.609 local terms energy: -134.555208 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -6.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -777.303485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.303485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.303485 (E_RNA) where: Base-Base interactions energy: -531.183 where: short stacking energy: -240.316 Base-Backbone interact. energy: 0.141 local terms energy: -246.260923 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -63.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -732.188112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.188112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.188112 (E_RNA) where: Base-Base interactions energy: -502.503 where: short stacking energy: -217.048 Base-Backbone interact. energy: 4.866 local terms energy: -234.550968 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -60.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -672.175946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.175946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.175946 (E_RNA) where: Base-Base interactions energy: -447.066 where: short stacking energy: -204.131 Base-Backbone interact. energy: -1.363 local terms energy: -223.747317 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -51.312 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -55.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -625.941666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.941666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.941666 (E_RNA) where: Base-Base interactions energy: -417.628 where: short stacking energy: -175.524 Base-Backbone interact. energy: 2.431 local terms energy: -210.744406 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -605.340263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.340263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.340263 (E_RNA) where: Base-Base interactions energy: -391.086 where: short stacking energy: -190.357 Base-Backbone interact. energy: -0.443 local terms energy: -213.810806 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -53.620 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: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -553.942392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.942392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.942392 (E_RNA) where: Base-Base interactions energy: -346.316 where: short stacking energy: -170.776 Base-Backbone interact. energy: -1.552 local terms energy: -206.074650 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -439.422540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.422540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.422540 (E_RNA) where: Base-Base interactions energy: -250.015 where: short stacking energy: -140.573 Base-Backbone interact. energy: 1.049 local terms energy: -190.456221 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -438.550658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.550658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.550658 (E_RNA) where: Base-Base interactions energy: -285.505 where: short stacking energy: -134.258 Base-Backbone interact. energy: 2.667 local terms energy: -155.712197 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -215.431176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.431176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.431176 (E_RNA) where: Base-Base interactions energy: -88.607 where: short stacking energy: -72.959 Base-Backbone interact. energy: 0.776 local terms energy: -127.600077 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -5.500 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: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -204.038386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.038386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.038386 (E_RNA) where: Base-Base interactions energy: -86.075 where: short stacking energy: -68.618 Base-Backbone interact. energy: 4.323 local terms energy: -122.286528 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: 0.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -777.966987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.966987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.966987 (E_RNA) where: Base-Base interactions energy: -534.645 where: short stacking energy: -233.256 Base-Backbone interact. energy: -2.857 local terms energy: -240.465083 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -60.485 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: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -737.718611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.718611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.718611 (E_RNA) where: Base-Base interactions energy: -508.979 where: short stacking energy: -217.425 Base-Backbone interact. energy: -0.918 local terms energy: -227.820828 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -66.294 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: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -649.945825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.945825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.945825 (E_RNA) where: Base-Base interactions energy: -422.285 where: short stacking energy: -200.791 Base-Backbone interact. energy: -0.633 local terms energy: -227.027268 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -55.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -663.620567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.620567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.620567 (E_RNA) where: Base-Base interactions energy: -451.303 where: short stacking energy: -189.741 Base-Backbone interact. energy: 3.805 local terms energy: -216.122059 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -56.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -581.240975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.240975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.240975 (E_RNA) where: Base-Base interactions energy: -380.487 where: short stacking energy: -180.105 Base-Backbone interact. energy: -1.017 local terms energy: -199.737084 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -573.416128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.416128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.416128 (E_RNA) where: Base-Base interactions energy: -381.075 where: short stacking energy: -188.251 Base-Backbone interact. energy: -0.268 local terms energy: -192.073015 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -446.550947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.550947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.550947 (E_RNA) where: Base-Base interactions energy: -269.561 where: short stacking energy: -148.503 Base-Backbone interact. energy: -1.767 local terms energy: -175.223507 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -26.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -478.344815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.344815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.344815 (E_RNA) where: Base-Base interactions energy: -297.082 where: short stacking energy: -144.074 Base-Backbone interact. energy: 0.256 local terms energy: -181.518572 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -218.764259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.764259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.764259 (E_RNA) where: Base-Base interactions energy: -96.202 where: short stacking energy: -73.878 Base-Backbone interact. energy: 0.318 local terms energy: -122.880350 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: 3.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -208.951245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.951245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.951245 (E_RNA) where: Base-Base interactions energy: -74.541 where: short stacking energy: -46.710 Base-Backbone interact. energy: 1.626 local terms energy: -136.036851 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: 2.168 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: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -773.700740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.700740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.700740 (E_RNA) where: Base-Base interactions energy: -522.857 where: short stacking energy: -243.222 Base-Backbone interact. energy: -0.102 local terms energy: -250.741092 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -56.797 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -67.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -735.708337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.708337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.708337 (E_RNA) where: Base-Base interactions energy: -495.886 where: short stacking energy: -217.803 Base-Backbone interact. energy: -1.253 local terms energy: -238.569706 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -58.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -662.169446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.169446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.169446 (E_RNA) where: Base-Base interactions energy: -448.254 where: short stacking energy: -201.012 Base-Backbone interact. energy: -0.957 local terms energy: -212.958769 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -57.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -654.202425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.202425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.202425 (E_RNA) where: Base-Base interactions energy: -449.165 where: short stacking energy: -177.645 Base-Backbone interact. energy: -0.793 local terms energy: -204.245017 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -618.860651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.860651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.860651 (E_RNA) where: Base-Base interactions energy: -400.799 where: short stacking energy: -179.750 Base-Backbone interact. energy: -0.659 local terms energy: -217.403021 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -52.440 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: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -555.954476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.954476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.954476 (E_RNA) where: Base-Base interactions energy: -361.823 where: short stacking energy: -163.657 Base-Backbone interact. energy: 2.021 local terms energy: -196.152031 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -423.647206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.647206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.647206 (E_RNA) where: Base-Base interactions energy: -244.743 where: short stacking energy: -137.219 Base-Backbone interact. energy: -1.129 local terms energy: -177.774622 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -450.099852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.099852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.099852 (E_RNA) where: Base-Base interactions energy: -292.724 where: short stacking energy: -129.078 Base-Backbone interact. energy: 3.057 local terms energy: -160.432211 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -25.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -220.336979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.336979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.336979 (E_RNA) where: Base-Base interactions energy: -92.996 where: short stacking energy: -71.540 Base-Backbone interact. energy: 0.217 local terms energy: -127.557384 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: 1.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -218.844951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.844951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.844951 (E_RNA) where: Base-Base interactions energy: -91.511 where: short stacking energy: -63.036 Base-Backbone interact. energy: -0.427 local terms energy: -126.907084 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: 10.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -768.898100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.898100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.898100 (E_RNA) where: Base-Base interactions energy: -527.685 where: short stacking energy: -224.571 Base-Backbone interact. energy: -2.690 local terms energy: -238.523333 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -41.000 tors. eta vs tors. theta energy: -59.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -728.536370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.536370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.536370 (E_RNA) where: Base-Base interactions energy: -493.142 where: short stacking energy: -208.198 Base-Backbone interact. energy: -1.859 local terms energy: -233.535328 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -62.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -662.347682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.347682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.347682 (E_RNA) where: Base-Base interactions energy: -430.430 where: short stacking energy: -200.831 Base-Backbone interact. energy: -1.908 local terms energy: -230.009810 where: bonds (distance) C4'-P energy: -50.139 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -53.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -668.210201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.210201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.210201 (E_RNA) where: Base-Base interactions energy: -458.691 where: short stacking energy: -203.417 Base-Backbone interact. energy: -0.766 local terms energy: -208.753761 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -567.672890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.672890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.672890 (E_RNA) where: Base-Base interactions energy: -362.698 where: short stacking energy: -159.131 Base-Backbone interact. energy: 1.210 local terms energy: -206.184726 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -573.612944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.612944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.612944 (E_RNA) where: Base-Base interactions energy: -378.268 where: short stacking energy: -172.114 Base-Backbone interact. energy: -1.264 local terms energy: -194.080593 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -53.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -470.399618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.399618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.399618 (E_RNA) where: Base-Base interactions energy: -301.825 where: short stacking energy: -137.170 Base-Backbone interact. energy: -0.546 local terms energy: -168.027973 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -422.444121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.444121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.444121 (E_RNA) where: Base-Base interactions energy: -247.422 where: short stacking energy: -133.932 Base-Backbone interact. energy: 3.205 local terms energy: -178.226798 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -31.381 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: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -210.733598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.733598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.733598 (E_RNA) where: Base-Base interactions energy: -76.077 where: short stacking energy: -75.221 Base-Backbone interact. energy: 1.535 local terms energy: -136.191722 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -4.982 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: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -207.322447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.322447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.322447 (E_RNA) where: Base-Base interactions energy: -73.854 where: short stacking energy: -64.621 Base-Backbone interact. energy: -0.873 local terms energy: -132.595391 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: 4.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -773.913866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.913866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.913866 (E_RNA) where: Base-Base interactions energy: -541.812 where: short stacking energy: -229.521 Base-Backbone interact. energy: -2.507 local terms energy: -229.593995 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -55.539 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: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -745.069937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.069937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.069937 (E_RNA) where: Base-Base interactions energy: -499.133 where: short stacking energy: -228.705 Base-Backbone interact. energy: -2.296 local terms energy: -243.640397 where: bonds (distance) C4'-P energy: -51.469 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -60.291 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: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -673.144167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.144167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.144167 (E_RNA) where: Base-Base interactions energy: -442.235 where: short stacking energy: -212.888 Base-Backbone interact. energy: -0.221 local terms energy: -230.688116 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -32.221 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: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -673.928070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.928070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.928070 (E_RNA) where: Base-Base interactions energy: -460.258 where: short stacking energy: -197.561 Base-Backbone interact. energy: 0.278 local terms energy: -213.948432 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -53.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -580.376358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.376358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.376358 (E_RNA) where: Base-Base interactions energy: -361.520 where: short stacking energy: -166.753 Base-Backbone interact. energy: 0.222 local terms energy: -219.078512 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -48.387 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: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -527.323935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.323935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.323935 (E_RNA) where: Base-Base interactions energy: -337.220 where: short stacking energy: -150.697 Base-Backbone interact. energy: 0.170 local terms energy: -190.273851 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -557.441024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.441024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.441024 (E_RNA) where: Base-Base interactions energy: -380.032 where: short stacking energy: -173.611 Base-Backbone interact. energy: -1.003 local terms energy: -176.406260 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -41.623 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: 265 Temperature: 1.250000 Total energy: -420.757365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.757365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.757365 (E_RNA) where: Base-Base interactions energy: -243.375 where: short stacking energy: -121.549 Base-Backbone interact. energy: -2.149 local terms energy: -175.233240 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -228.975897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.975897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.975897 (E_RNA) where: Base-Base interactions energy: -87.730 where: short stacking energy: -73.635 Base-Backbone interact. energy: -1.199 local terms energy: -140.046916 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -9.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -201.257918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.257918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.257918 (E_RNA) where: Base-Base interactions energy: -69.501 where: short stacking energy: -58.790 Base-Backbone interact. energy: -0.459 local terms energy: -131.297953 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: 5.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -764.550204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.550204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.550204 (E_RNA) where: Base-Base interactions energy: -523.634 where: short stacking energy: -236.066 Base-Backbone interact. energy: 2.068 local terms energy: -242.985128 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -65.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -717.824747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.824747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.824747 (E_RNA) where: Base-Base interactions energy: -485.194 where: short stacking energy: -216.622 Base-Backbone interact. energy: -1.598 local terms energy: -231.032543 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -58.693 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: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -657.202624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.202624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.202624 (E_RNA) where: Base-Base interactions energy: -424.355 where: short stacking energy: -196.986 Base-Backbone interact. energy: -0.519 local terms energy: -232.328706 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -52.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -658.064642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.064642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.064642 (E_RNA) where: Base-Base interactions energy: -449.084 where: short stacking energy: -202.107 Base-Backbone interact. energy: 0.578 local terms energy: -209.558061 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -574.343964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.343964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.343964 (E_RNA) where: Base-Base interactions energy: -360.181 where: short stacking energy: -178.359 Base-Backbone interact. energy: -1.568 local terms energy: -212.595346 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -46.326 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: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -547.526342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.526342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.526342 (E_RNA) where: Base-Base interactions energy: -347.919 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.619 local terms energy: -198.988129 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -532.219178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.219178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.219178 (E_RNA) where: Base-Base interactions energy: -345.115 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.986 local terms energy: -186.118116 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -454.084524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.084524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.084524 (E_RNA) where: Base-Base interactions energy: -272.720 where: short stacking energy: -144.599 Base-Backbone interact. energy: -1.047 local terms energy: -180.317489 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -251.291239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.291239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.291239 (E_RNA) where: Base-Base interactions energy: -99.983 where: short stacking energy: -72.296 Base-Backbone interact. energy: -0.453 local terms energy: -150.855724 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -7.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -214.295867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.295867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.295867 (E_RNA) where: Base-Base interactions energy: -73.839 where: short stacking energy: -58.842 Base-Backbone interact. energy: 0.531 local terms energy: -140.988235 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: 0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -761.683295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.683295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.683295 (E_RNA) where: Base-Base interactions energy: -516.026 where: short stacking energy: -229.408 Base-Backbone interact. energy: -1.737 local terms energy: -243.920334 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -51.897 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -65.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -729.850230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.850230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.850230 (E_RNA) where: Base-Base interactions energy: -488.835 where: short stacking energy: -230.696 Base-Backbone interact. energy: -2.501 local terms energy: -238.514504 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -67.480 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: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -677.426522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.426522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.426522 (E_RNA) where: Base-Base interactions energy: -430.871 where: short stacking energy: -198.851 Base-Backbone interact. energy: -2.485 local terms energy: -244.070830 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -65.758 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: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -676.006425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.006425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.006425 (E_RNA) where: Base-Base interactions energy: -478.132 where: short stacking energy: -199.067 Base-Backbone interact. energy: -1.716 local terms energy: -196.158494 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -39.521 tors. eta vs tors. theta energy: -43.005 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: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -585.974143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.974143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.974143 (E_RNA) where: Base-Base interactions energy: -370.337 where: short stacking energy: -184.396 Base-Backbone interact. energy: 1.480 local terms energy: -217.117297 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -534.721517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.721517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.721517 (E_RNA) where: Base-Base interactions energy: -355.932 where: short stacking energy: -159.655 Base-Backbone interact. energy: -3.127 local terms energy: -175.662428 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -531.771744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.771744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.771744 (E_RNA) where: Base-Base interactions energy: -341.054 where: short stacking energy: -159.714 Base-Backbone interact. energy: 0.979 local terms energy: -191.696136 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -446.069427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.069427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.069427 (E_RNA) where: Base-Base interactions energy: -253.960 where: short stacking energy: -124.540 Base-Backbone interact. energy: -0.277 local terms energy: -191.833190 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -271.645994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.645994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.645994 (E_RNA) where: Base-Base interactions energy: -126.188 where: short stacking energy: -76.978 Base-Backbone interact. energy: -0.188 local terms energy: -145.269627 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -0.079 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: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -252.967925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.967925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.967925 (E_RNA) where: Base-Base interactions energy: -117.970 where: short stacking energy: -72.153 Base-Backbone interact. energy: 0.431 local terms energy: -135.428610 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -0.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -764.591593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.591593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.591593 (E_RNA) where: Base-Base interactions energy: -518.846 where: short stacking energy: -253.333 Base-Backbone interact. energy: -0.288 local terms energy: -245.457282 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -35.558 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: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -729.850957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.850957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.850957 (E_RNA) where: Base-Base interactions energy: -498.275 where: short stacking energy: -208.215 Base-Backbone interact. energy: -3.601 local terms energy: -227.974853 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -59.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -674.832963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.832963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.832963 (E_RNA) where: Base-Base interactions energy: -445.631 where: short stacking energy: -208.427 Base-Backbone interact. energy: -2.716 local terms energy: -226.486467 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -64.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -658.051925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.051925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.051925 (E_RNA) where: Base-Base interactions energy: -442.830 where: short stacking energy: -193.858 Base-Backbone interact. energy: -1.139 local terms energy: -214.083341 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -596.780260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.780260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.780260 (E_RNA) where: Base-Base interactions energy: -390.121 where: short stacking energy: -175.940 Base-Backbone interact. energy: -0.889 local terms energy: -205.770670 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -537.836629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.836629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.836629 (E_RNA) where: Base-Base interactions energy: -332.664 where: short stacking energy: -154.123 Base-Backbone interact. energy: -1.280 local terms energy: -203.892566 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -42.556 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: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -519.660620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.660620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.660620 (E_RNA) where: Base-Base interactions energy: -319.110 where: short stacking energy: -165.884 Base-Backbone interact. energy: -1.820 local terms energy: -198.731125 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -33.279 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: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -432.656764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.656764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.656764 (E_RNA) where: Base-Base interactions energy: -271.865 where: short stacking energy: -153.619 Base-Backbone interact. energy: -0.377 local terms energy: -160.415478 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -38.525 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -27.031 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: 268 Temperature: 1.300000 Total energy: -290.018669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.018669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.018669 (E_RNA) where: Base-Base interactions energy: -139.683 where: short stacking energy: -78.018 Base-Backbone interact. energy: 0.424 local terms energy: -150.759458 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -10.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -247.830226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.830226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.830226 (E_RNA) where: Base-Base interactions energy: -111.146 where: short stacking energy: -69.358 Base-Backbone interact. energy: 2.750 local terms energy: -139.434804 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -5.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -772.580857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.580857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.580857 (E_RNA) where: Base-Base interactions energy: -540.354 where: short stacking energy: -216.164 Base-Backbone interact. energy: 4.475 local terms energy: -236.702436 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -51.145 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -62.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -736.063695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.063695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.063695 (E_RNA) where: Base-Base interactions energy: -491.135 where: short stacking energy: -218.520 Base-Backbone interact. energy: -2.319 local terms energy: -242.609860 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -40.612 tors. eta vs tors. theta energy: -71.859 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: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -679.816545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.816545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.816545 (E_RNA) where: Base-Base interactions energy: -451.515 where: short stacking energy: -218.528 Base-Backbone interact. energy: -0.448 local terms energy: -227.854000 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -65.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -663.198455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.198455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.198455 (E_RNA) where: Base-Base interactions energy: -452.445 where: short stacking energy: -197.257 Base-Backbone interact. energy: -1.123 local terms energy: -209.631025 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -577.141661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.141661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.141661 (E_RNA) where: Base-Base interactions energy: -361.786 where: short stacking energy: -174.673 Base-Backbone interact. energy: -1.291 local terms energy: -214.064438 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -527.631324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.631324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.631324 (E_RNA) where: Base-Base interactions energy: -336.032 where: short stacking energy: -160.845 Base-Backbone interact. energy: -0.300 local terms energy: -191.299249 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -36.439 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: 269 Temperature: 1.200000 Total energy: -491.317684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.317684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.317684 (E_RNA) where: Base-Base interactions energy: -317.310 where: short stacking energy: -138.644 Base-Backbone interact. energy: 0.476 local terms energy: -174.484324 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -23.735 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: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -418.006060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.006060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.006060 (E_RNA) where: Base-Base interactions energy: -244.731 where: short stacking energy: -144.264 Base-Backbone interact. energy: -0.763 local terms energy: -172.511900 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -24.636 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: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -285.974805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.974805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.974805 (E_RNA) where: Base-Base interactions energy: -138.113 where: short stacking energy: -94.166 Base-Backbone interact. energy: 0.142 local terms energy: -148.003943 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -14.115 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: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -260.001626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.001626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.001626 (E_RNA) where: Base-Base interactions energy: -118.568 where: short stacking energy: -61.697 Base-Backbone interact. energy: -0.664 local terms energy: -140.769487 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -763.318209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.318209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.318209 (E_RNA) where: Base-Base interactions energy: -523.607 where: short stacking energy: -230.101 Base-Backbone interact. energy: -0.968 local terms energy: -238.742545 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -69.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -760.352858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.352858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.352858 (E_RNA) where: Base-Base interactions energy: -529.593 where: short stacking energy: -231.972 Base-Backbone interact. energy: -0.174 local terms energy: -230.586116 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -63.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -680.826182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.826182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.826182 (E_RNA) where: Base-Base interactions energy: -464.399 where: short stacking energy: -220.710 Base-Backbone interact. energy: -0.086 local terms energy: -216.340646 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -57.321 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: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -676.080762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.080762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.080762 (E_RNA) where: Base-Base interactions energy: -453.343 where: short stacking energy: -199.670 Base-Backbone interact. energy: -2.465 local terms energy: -220.273370 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -57.181 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: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -615.479876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.479876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.479876 (E_RNA) where: Base-Base interactions energy: -402.692 where: short stacking energy: -200.816 Base-Backbone interact. energy: -1.292 local terms energy: -211.495942 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -56.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -531.662414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.662414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.662414 (E_RNA) where: Base-Base interactions energy: -348.474 where: short stacking energy: -151.412 Base-Backbone interact. energy: 0.244 local terms energy: -183.432347 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -481.093974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.093974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.093974 (E_RNA) where: Base-Base interactions energy: -308.874 where: short stacking energy: -162.019 Base-Backbone interact. energy: -1.086 local terms energy: -171.134438 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -368.300861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.300861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.300861 (E_RNA) where: Base-Base interactions energy: -214.171 where: short stacking energy: -110.297 Base-Backbone interact. energy: -1.486 local terms energy: -152.644029 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -19.027 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: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -285.414716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.414716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.414716 (E_RNA) where: Base-Base interactions energy: -148.352 where: short stacking energy: -84.022 Base-Backbone interact. energy: 2.718 local terms energy: -139.780703 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -6.488 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: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -196.741700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.741700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.741700 (E_RNA) where: Base-Base interactions energy: -78.929 where: short stacking energy: -54.602 Base-Backbone interact. energy: 0.875 local terms energy: -118.687797 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: 1.172 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: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -772.613385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.613385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.613385 (E_RNA) where: Base-Base interactions energy: -526.523 where: short stacking energy: -228.316 Base-Backbone interact. energy: -2.591 local terms energy: -243.499966 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -63.622 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: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -739.594405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.594405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.594405 (E_RNA) where: Base-Base interactions energy: -500.872 where: short stacking energy: -229.555 Base-Backbone interact. energy: 1.677 local terms energy: -240.398649 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -41.477 tors. eta vs tors. theta energy: -65.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -649.331272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.331272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.331272 (E_RNA) where: Base-Base interactions energy: -434.407 where: short stacking energy: -196.154 Base-Backbone interact. energy: -1.640 local terms energy: -213.284355 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -48.398 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: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -657.570759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.570759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.570759 (E_RNA) where: Base-Base interactions energy: -445.859 where: short stacking energy: -188.123 Base-Backbone interact. energy: -1.832 local terms energy: -209.880311 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -49.197 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: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -593.960960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.960960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.960960 (E_RNA) where: Base-Base interactions energy: -378.097 where: short stacking energy: -185.953 Base-Backbone interact. energy: -0.393 local terms energy: -215.471864 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -52.187 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: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -497.262257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.262257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.262257 (E_RNA) where: Base-Base interactions energy: -314.458 where: short stacking energy: -151.371 Base-Backbone interact. energy: -1.800 local terms energy: -181.004158 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -472.985267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.985267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.985267 (E_RNA) where: Base-Base interactions energy: -279.961 where: short stacking energy: -139.158 Base-Backbone interact. energy: -0.289 local terms energy: -192.734479 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -369.347067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.347067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.347067 (E_RNA) where: Base-Base interactions energy: -216.370 where: short stacking energy: -123.953 Base-Backbone interact. energy: 3.130 local terms energy: -156.106672 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -12.181 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: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -288.191283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.191283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.191283 (E_RNA) where: Base-Base interactions energy: -148.874 where: short stacking energy: -100.089 Base-Backbone interact. energy: -2.312 local terms energy: -137.004799 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -4.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -198.696472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.696472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.696472 (E_RNA) where: Base-Base interactions energy: -67.643 where: short stacking energy: -55.878 Base-Backbone interact. energy: -0.874 local terms energy: -130.178989 where: bonds (distance) C4'-P energy: -45.002 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -12.762 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: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -769.669731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.669731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.669731 (E_RNA) where: Base-Base interactions energy: -524.094 where: short stacking energy: -228.829 Base-Backbone interact. energy: -1.843 local terms energy: -243.732183 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -53.687 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -68.105 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: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -741.458969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.458969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.458969 (E_RNA) where: Base-Base interactions energy: -501.651 where: short stacking energy: -219.385 Base-Backbone interact. energy: 0.859 local terms energy: -240.667192 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -66.634 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: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -661.947527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.947527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.947527 (E_RNA) where: Base-Base interactions energy: -449.076 where: short stacking energy: -179.491 Base-Backbone interact. energy: -0.619 local terms energy: -212.252520 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -649.314814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.314814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.314814 (E_RNA) where: Base-Base interactions energy: -438.014 where: short stacking energy: -204.941 Base-Backbone interact. energy: -0.580 local terms energy: -210.721102 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -52.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -559.604114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.604114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.604114 (E_RNA) where: Base-Base interactions energy: -345.301 where: short stacking energy: -164.217 Base-Backbone interact. energy: -1.046 local terms energy: -213.256820 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -503.708543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.708543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.708543 (E_RNA) where: Base-Base interactions energy: -310.415 where: short stacking energy: -152.392 Base-Backbone interact. energy: -1.398 local terms energy: -191.895265 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -50.420 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -470.278711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.278711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.278711 (E_RNA) where: Base-Base interactions energy: -285.552 where: short stacking energy: -128.552 Base-Backbone interact. energy: -0.806 local terms energy: -183.920098 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -26.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -393.881425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.881425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.881425 (E_RNA) where: Base-Base interactions energy: -232.833 where: short stacking energy: -135.956 Base-Backbone interact. energy: 3.110 local terms energy: -164.157583 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -222.310639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.310639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.310639 (E_RNA) where: Base-Base interactions energy: -104.997 where: short stacking energy: -85.343 Base-Backbone interact. energy: -1.614 local terms energy: -115.699009 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: 1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -288.125063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.125063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.125063 (E_RNA) where: Base-Base interactions energy: -144.888 where: short stacking energy: -71.356 Base-Backbone interact. energy: 2.955 local terms energy: -146.192653 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: 4.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -764.269787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.269787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.269787 (E_RNA) where: Base-Base interactions energy: -523.381 where: short stacking energy: -230.195 Base-Backbone interact. energy: -2.088 local terms energy: -238.800530 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -65.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -736.780172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.780172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.780172 (E_RNA) where: Base-Base interactions energy: -504.969 where: short stacking energy: -220.327 Base-Backbone interact. energy: 0.670 local terms energy: -232.481169 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -64.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -665.257802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.257802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.257802 (E_RNA) where: Base-Base interactions energy: -455.081 where: short stacking energy: -200.983 Base-Backbone interact. energy: 1.236 local terms energy: -211.413181 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -56.573 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: 273 Temperature: 1.050000 Total energy: -676.665809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.665809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.665809 (E_RNA) where: Base-Base interactions energy: -466.634 where: short stacking energy: -198.408 Base-Backbone interact. energy: -0.930 local terms energy: -209.102542 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -49.509 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: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -571.099680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.099680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.099680 (E_RNA) where: Base-Base interactions energy: -370.723 where: short stacking energy: -182.053 Base-Backbone interact. energy: -0.418 local terms energy: -199.958469 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -535.634987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.634987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.634987 (E_RNA) where: Base-Base interactions energy: -345.595 where: short stacking energy: -185.847 Base-Backbone interact. energy: -0.906 local terms energy: -189.133730 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -454.983862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.983862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.983862 (E_RNA) where: Base-Base interactions energy: -276.233 where: short stacking energy: -137.834 Base-Backbone interact. energy: 0.772 local terms energy: -179.522749 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -385.675547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.675547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.675547 (E_RNA) where: Base-Base interactions energy: -215.596 where: short stacking energy: -111.561 Base-Backbone interact. energy: -1.633 local terms energy: -168.446605 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -239.158893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.158893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.158893 (E_RNA) where: Base-Base interactions energy: -97.547 where: short stacking energy: -73.697 Base-Backbone interact. energy: -2.607 local terms energy: -139.004305 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -3.813 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: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -274.999493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.999493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.999493 (E_RNA) where: Base-Base interactions energy: -151.087 where: short stacking energy: -98.074 Base-Backbone interact. energy: -0.646 local terms energy: -123.266147 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: 3.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -752.087282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.087282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.087282 (E_RNA) where: Base-Base interactions energy: -518.859 where: short stacking energy: -246.323 Base-Backbone interact. energy: 0.044 local terms energy: -233.272037 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -64.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -753.049273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.049273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.049273 (E_RNA) where: Base-Base interactions energy: -515.365 where: short stacking energy: -230.678 Base-Backbone interact. energy: -2.251 local terms energy: -235.433472 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -66.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -699.121843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.121843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.121843 (E_RNA) where: Base-Base interactions energy: -469.364 where: short stacking energy: -201.819 Base-Backbone interact. energy: -1.537 local terms energy: -228.221070 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -58.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -672.262577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.262577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.262577 (E_RNA) where: Base-Base interactions energy: -454.302 where: short stacking energy: -212.459 Base-Backbone interact. energy: 2.359 local terms energy: -220.319644 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -56.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -557.086071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.086071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.086071 (E_RNA) where: Base-Base interactions energy: -359.100 where: short stacking energy: -172.462 Base-Backbone interact. energy: -1.689 local terms energy: -196.296950 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -550.551246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.551246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.551246 (E_RNA) where: Base-Base interactions energy: -362.779 where: short stacking energy: -165.505 Base-Backbone interact. energy: 0.036 local terms energy: -187.807822 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -467.456584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.456584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.456584 (E_RNA) where: Base-Base interactions energy: -280.645 where: short stacking energy: -136.419 Base-Backbone interact. energy: -0.697 local terms energy: -186.114250 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -47.448 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -28.306 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: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -413.490715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.490715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.490715 (E_RNA) where: Base-Base interactions energy: -247.694 where: short stacking energy: -133.709 Base-Backbone interact. energy: 4.312 local terms energy: -170.108412 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -30.202 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: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -231.638964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.638964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.638964 (E_RNA) where: Base-Base interactions energy: -100.308 where: short stacking energy: -77.079 Base-Backbone interact. energy: -1.373 local terms energy: -129.957919 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: 0.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -228.947869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.947869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.947869 (E_RNA) where: Base-Base interactions energy: -86.311 where: short stacking energy: -75.549 Base-Backbone interact. energy: -2.777 local terms energy: -139.860116 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -9.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -758.632934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.632934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.632934 (E_RNA) where: Base-Base interactions energy: -510.653 where: short stacking energy: -238.845 Base-Backbone interact. energy: -0.581 local terms energy: -247.398941 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -51.240 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -63.750 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: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -700.909508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.909508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.909508 (E_RNA) where: Base-Base interactions energy: -486.745 where: short stacking energy: -225.177 Base-Backbone interact. energy: -1.035 local terms energy: -213.129854 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -57.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -724.802895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.802895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.802895 (E_RNA) where: Base-Base interactions energy: -499.554 where: short stacking energy: -203.517 Base-Backbone interact. energy: -2.409 local terms energy: -222.840047 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -62.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -684.991492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.991492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.991492 (E_RNA) where: Base-Base interactions energy: -476.489 where: short stacking energy: -201.498 Base-Backbone interact. energy: -0.481 local terms energy: -208.021333 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -54.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -552.255015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.255015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.255015 (E_RNA) where: Base-Base interactions energy: -350.924 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.799 local terms energy: -200.532606 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -570.005410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.005410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.005410 (E_RNA) where: Base-Base interactions energy: -398.185 where: short stacking energy: -181.247 Base-Backbone interact. energy: -0.399 local terms energy: -171.420747 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -471.530442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.530442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.530442 (E_RNA) where: Base-Base interactions energy: -287.093 where: short stacking energy: -150.102 Base-Backbone interact. energy: -0.704 local terms energy: -183.732913 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -30.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -381.488415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.488415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.488415 (E_RNA) where: Base-Base interactions energy: -207.043 where: short stacking energy: -119.944 Base-Backbone interact. energy: -1.627 local terms energy: -172.817922 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -243.101933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.101933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.101933 (E_RNA) where: Base-Base interactions energy: -103.093 where: short stacking energy: -77.187 Base-Backbone interact. energy: -1.214 local terms energy: -138.795384 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -20.845 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: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -206.059887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.059887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.059887 (E_RNA) where: Base-Base interactions energy: -83.413 where: short stacking energy: -78.386 Base-Backbone interact. energy: -0.235 local terms energy: -122.411927 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -763.269977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.269977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.269977 (E_RNA) where: Base-Base interactions energy: -528.841 where: short stacking energy: -225.850 Base-Backbone interact. energy: -1.193 local terms energy: -233.235586 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -48.665 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -63.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -700.553183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.553183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.553183 (E_RNA) where: Base-Base interactions energy: -473.864 where: short stacking energy: -203.126 Base-Backbone interact. energy: -1.258 local terms energy: -225.431085 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -57.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -727.750435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.750435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.750435 (E_RNA) where: Base-Base interactions energy: -501.062 where: short stacking energy: -212.396 Base-Backbone interact. energy: -0.589 local terms energy: -226.099014 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -59.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -679.639879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.639879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.639879 (E_RNA) where: Base-Base interactions energy: -479.360 where: short stacking energy: -219.622 Base-Backbone interact. energy: -0.561 local terms energy: -199.718620 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -57.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -588.824962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.824962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.824962 (E_RNA) where: Base-Base interactions energy: -383.406 where: short stacking energy: -185.543 Base-Backbone interact. energy: 1.425 local terms energy: -206.843396 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -52.847 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -51.704 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: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -574.665285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.665285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.665285 (E_RNA) where: Base-Base interactions energy: -369.048 where: short stacking energy: -161.279 Base-Backbone interact. energy: -1.298 local terms energy: -204.318961 where: bonds (distance) C4'-P energy: -50.063 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -33.919 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: 276 Temperature: 1.200000 Total energy: -490.420279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.420279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.420279 (E_RNA) where: Base-Base interactions energy: -313.393 where: short stacking energy: -154.733 Base-Backbone interact. energy: -0.345 local terms energy: -176.682693 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -378.477219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.477219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.477219 (E_RNA) where: Base-Base interactions energy: -217.123 where: short stacking energy: -126.651 Base-Backbone interact. energy: -1.618 local terms energy: -159.736071 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -278.919223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.919223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.919223 (E_RNA) where: Base-Base interactions energy: -145.944 where: short stacking energy: -88.657 Base-Backbone interact. energy: -2.204 local terms energy: -130.770630 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -2.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -209.618005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.618005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.618005 (E_RNA) where: Base-Base interactions energy: -61.875 where: short stacking energy: -55.333 Base-Backbone interact. energy: -0.306 local terms energy: -147.436606 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -3.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -768.469333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.469333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.469333 (E_RNA) where: Base-Base interactions energy: -515.827 where: short stacking energy: -240.467 Base-Backbone interact. energy: -2.529 local terms energy: -250.113471 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -64.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -684.452060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.452060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.452060 (E_RNA) where: Base-Base interactions energy: -470.946 where: short stacking energy: -204.605 Base-Backbone interact. energy: 0.252 local terms energy: -213.757874 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -719.787546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.787546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.787546 (E_RNA) where: Base-Base interactions energy: -493.229 where: short stacking energy: -221.789 Base-Backbone interact. energy: -0.187 local terms energy: -226.371678 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -60.118 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: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -613.697233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.697233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.697233 (E_RNA) where: Base-Base interactions energy: -397.453 where: short stacking energy: -183.591 Base-Backbone interact. energy: -0.542 local terms energy: -215.701884 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -59.422 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: 277 Temperature: 1.100000 Total energy: -650.563651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.563651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.563651 (E_RNA) where: Base-Base interactions energy: -428.833 where: short stacking energy: -178.396 Base-Backbone interact. energy: -2.768 local terms energy: -218.962571 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -51.740 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: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -544.018996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.018996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.018996 (E_RNA) where: Base-Base interactions energy: -353.647 where: short stacking energy: -182.590 Base-Backbone interact. energy: 1.187 local terms energy: -191.558586 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -511.474771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.474771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.474771 (E_RNA) where: Base-Base interactions energy: -304.975 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.837 local terms energy: -205.662079 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -25.188 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: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -290.531372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.531372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.531372 (E_RNA) where: Base-Base interactions energy: -146.261 where: short stacking energy: -95.533 Base-Backbone interact. energy: 4.438 local terms energy: -148.708525 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -11.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -374.001173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.001173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.001173 (E_RNA) where: Base-Base interactions energy: -199.580 where: short stacking energy: -122.074 Base-Backbone interact. energy: 0.460 local terms energy: -174.881296 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -26.673 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: 277 Temperature: 1.350000 Total energy: -220.689517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.689517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.689517 (E_RNA) where: Base-Base interactions energy: -70.422 where: short stacking energy: -69.903 Base-Backbone interact. energy: -0.350 local terms energy: -149.917087 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -4.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -775.649714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.649714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.649714 (E_RNA) where: Base-Base interactions energy: -529.635 where: short stacking energy: -248.647 Base-Backbone interact. energy: -3.488 local terms energy: -242.526198 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -71.994 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: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -699.322047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.322047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.322047 (E_RNA) where: Base-Base interactions energy: -475.041 where: short stacking energy: -215.130 Base-Backbone interact. energy: -0.149 local terms energy: -224.132137 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -53.929 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: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -718.908597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.908597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.908597 (E_RNA) where: Base-Base interactions energy: -493.650 where: short stacking energy: -223.503 Base-Backbone interact. energy: -2.464 local terms energy: -222.795576 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -31.183 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: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -601.787196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.787196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.787196 (E_RNA) where: Base-Base interactions energy: -391.083 where: short stacking energy: -204.895 Base-Backbone interact. energy: -0.249 local terms energy: -210.455928 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -55.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -642.178382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.178382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.178382 (E_RNA) where: Base-Base interactions energy: -415.072 where: short stacking energy: -194.895 Base-Backbone interact. energy: -2.651 local terms energy: -224.454884 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -56.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -551.612078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.612078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.612078 (E_RNA) where: Base-Base interactions energy: -354.787 where: short stacking energy: -179.850 Base-Backbone interact. energy: 0.187 local terms energy: -197.012066 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -497.961454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.961454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.961454 (E_RNA) where: Base-Base interactions energy: -326.851 where: short stacking energy: -162.446 Base-Backbone interact. energy: -1.543 local terms energy: -169.567315 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -293.592602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.592602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.592602 (E_RNA) where: Base-Base interactions energy: -153.636 where: short stacking energy: -92.304 Base-Backbone interact. energy: -1.286 local terms energy: -138.670859 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -13.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -348.560748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.560748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.560748 (E_RNA) where: Base-Base interactions energy: -190.445 where: short stacking energy: -102.617 Base-Backbone interact. energy: -0.067 local terms energy: -158.048480 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -195.438692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.438692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.438692 (E_RNA) where: Base-Base interactions energy: -77.175 where: short stacking energy: -68.003 Base-Backbone interact. energy: -0.800 local terms energy: -117.463578 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: 11.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -757.550060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.550060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.550060 (E_RNA) where: Base-Base interactions energy: -512.750 where: short stacking energy: -223.918 Base-Backbone interact. energy: -1.954 local terms energy: -242.845497 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -65.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -725.311351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.311351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.311351 (E_RNA) where: Base-Base interactions energy: -500.650 where: short stacking energy: -220.533 Base-Backbone interact. energy: -1.821 local terms energy: -222.840429 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -61.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -678.960414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.960414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.960414 (E_RNA) where: Base-Base interactions energy: -466.941 where: short stacking energy: -192.048 Base-Backbone interact. energy: 0.901 local terms energy: -212.920778 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -54.852 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: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -643.614569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.614569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.614569 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -193.983 Base-Backbone interact. energy: -0.254 local terms energy: -220.785907 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -572.780549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.780549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.780549 (E_RNA) where: Base-Base interactions energy: -377.345 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.419 local terms energy: -195.016898 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -43.763 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: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -547.807914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.807914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.807914 (E_RNA) where: Base-Base interactions energy: -358.658 where: short stacking energy: -172.314 Base-Backbone interact. energy: 0.319 local terms energy: -189.468651 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -477.243345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.243345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.243345 (E_RNA) where: Base-Base interactions energy: -297.642 where: short stacking energy: -153.299 Base-Backbone interact. energy: -1.755 local terms energy: -177.846312 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -41.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -373.086173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.086173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.086173 (E_RNA) where: Base-Base interactions energy: -212.847 where: short stacking energy: -102.040 Base-Backbone interact. energy: 4.886 local terms energy: -165.125536 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -12.572 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: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -233.949688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.949688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.949688 (E_RNA) where: Base-Base interactions energy: -86.604 where: short stacking energy: -51.130 Base-Backbone interact. energy: 0.713 local terms energy: -148.059390 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: 7.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -200.578561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.578561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.578561 (E_RNA) where: Base-Base interactions energy: -64.196 where: short stacking energy: -47.985 Base-Backbone interact. energy: -0.566 local terms energy: -135.816438 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: 0.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -752.869659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.869659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.869659 (E_RNA) where: Base-Base interactions energy: -511.144 where: short stacking energy: -228.386 Base-Backbone interact. energy: -2.403 local terms energy: -239.323326 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -53.317 flat angles C4'-P-C4' energy: -52.066 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -58.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -751.187088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.187088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.187088 (E_RNA) where: Base-Base interactions energy: -510.349 where: short stacking energy: -217.648 Base-Backbone interact. energy: -3.086 local terms energy: -237.751912 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -65.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -714.733715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.733715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.733715 (E_RNA) where: Base-Base interactions energy: -488.735 where: short stacking energy: -228.038 Base-Backbone interact. energy: -1.296 local terms energy: -224.703327 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -58.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -651.077536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.077536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.077536 (E_RNA) where: Base-Base interactions energy: -433.191 where: short stacking energy: -199.411 Base-Backbone interact. energy: -1.314 local terms energy: -216.572051 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -587.009633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.009633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.009633 (E_RNA) where: Base-Base interactions energy: -376.070 where: short stacking energy: -179.374 Base-Backbone interact. energy: -0.364 local terms energy: -210.575013 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -572.535284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.535284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.535284 (E_RNA) where: Base-Base interactions energy: -367.402 where: short stacking energy: -186.049 Base-Backbone interact. energy: -0.779 local terms energy: -204.354579 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -476.361604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.361604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.361604 (E_RNA) where: Base-Base interactions energy: -296.477 where: short stacking energy: -131.754 Base-Backbone interact. energy: -1.954 local terms energy: -177.930411 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -393.611996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.611996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.611996 (E_RNA) where: Base-Base interactions energy: -240.653 where: short stacking energy: -124.116 Base-Backbone interact. energy: -2.155 local terms energy: -150.803772 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -29.419 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: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -229.021636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.021636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.021636 (E_RNA) where: Base-Base interactions energy: -102.920 where: short stacking energy: -77.352 Base-Backbone interact. energy: -0.408 local terms energy: -125.693949 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: 3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -208.245703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.245703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.245703 (E_RNA) where: Base-Base interactions energy: -85.943 where: short stacking energy: -51.255 Base-Backbone interact. energy: 0.215 local terms energy: -122.517579 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: 3.460 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: 281 Temperature: 0.900000 Total energy: -767.466876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.466876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.466876 (E_RNA) where: Base-Base interactions energy: -521.300 where: short stacking energy: -242.260 Base-Backbone interact. energy: -1.076 local terms energy: -245.090692 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -66.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -739.827182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.827182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.827182 (E_RNA) where: Base-Base interactions energy: -493.304 where: short stacking energy: -220.662 Base-Backbone interact. energy: -2.494 local terms energy: -244.028676 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -40.770 tors. eta vs tors. theta energy: -67.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -674.546721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.546721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.546721 (E_RNA) where: Base-Base interactions energy: -468.967 where: short stacking energy: -202.816 Base-Backbone interact. energy: -2.096 local terms energy: -203.484360 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -53.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -651.361961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.361961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.361961 (E_RNA) where: Base-Base interactions energy: -434.661 where: short stacking energy: -193.642 Base-Backbone interact. energy: -0.311 local terms energy: -216.389872 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -59.024 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: 281 Temperature: 1.100000 Total energy: -610.356319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.356319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.356319 (E_RNA) where: Base-Base interactions energy: -403.627 where: short stacking energy: -192.389 Base-Backbone interact. energy: -0.373 local terms energy: -206.356861 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -572.136401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.136401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.136401 (E_RNA) where: Base-Base interactions energy: -373.979 where: short stacking energy: -178.371 Base-Backbone interact. energy: -0.352 local terms energy: -197.805491 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -46.205 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: 281 Temperature: 1.200000 Total energy: -508.322622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.322622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.322622 (E_RNA) where: Base-Base interactions energy: -303.232 where: short stacking energy: -146.563 Base-Backbone interact. energy: 1.246 local terms energy: -206.336870 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -372.108698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.108698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.108698 (E_RNA) where: Base-Base interactions energy: -207.598 where: short stacking energy: -111.424 Base-Backbone interact. energy: -2.879 local terms energy: -161.631847 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -24.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -226.009216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.009216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.009216 (E_RNA) where: Base-Base interactions energy: -96.310 where: short stacking energy: -78.579 Base-Backbone interact. energy: 0.834 local terms energy: -130.533607 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: 0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -207.248774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.248774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.248774 (E_RNA) where: Base-Base interactions energy: -78.805 where: short stacking energy: -69.727 Base-Backbone interact. energy: -0.610 local terms energy: -127.834087 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: 4.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -745.332549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.332549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.332549 (E_RNA) where: Base-Base interactions energy: -508.710 where: short stacking energy: -211.902 Base-Backbone interact. energy: -1.090 local terms energy: -235.531969 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -59.282 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: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -730.119160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.119160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.119160 (E_RNA) where: Base-Base interactions energy: -502.905 where: short stacking energy: -221.124 Base-Backbone interact. energy: -1.227 local terms energy: -225.986968 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -60.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -710.139686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.139686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.139686 (E_RNA) where: Base-Base interactions energy: -471.142 where: short stacking energy: -218.389 Base-Backbone interact. energy: -1.064 local terms energy: -237.933299 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -58.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -690.827712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.827712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.827712 (E_RNA) where: Base-Base interactions energy: -460.086 where: short stacking energy: -221.171 Base-Backbone interact. energy: -0.484 local terms energy: -230.257514 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -60.240 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: 282 Temperature: 1.100000 Total energy: -637.674077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.674077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.674077 (E_RNA) where: Base-Base interactions energy: -429.172 where: short stacking energy: -208.041 Base-Backbone interact. energy: -0.093 local terms energy: -208.408481 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -57.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -559.947890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.947890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.947890 (E_RNA) where: Base-Base interactions energy: -359.973 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.162 local terms energy: -199.813379 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -485.595986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.595986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.595986 (E_RNA) where: Base-Base interactions energy: -317.242 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.561 local terms energy: -167.792964 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -382.954305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.954305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.954305 (E_RNA) where: Base-Base interactions energy: -231.792 where: short stacking energy: -109.497 Base-Backbone interact. energy: 4.412 local terms energy: -155.573601 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -7.309 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: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -222.998996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.998996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.998996 (E_RNA) where: Base-Base interactions energy: -83.438 where: short stacking energy: -81.721 Base-Backbone interact. energy: -0.601 local terms energy: -138.959924 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -5.092 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: 282 Temperature: 1.350000 Total energy: -199.551579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.551579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.551579 (E_RNA) where: Base-Base interactions energy: -78.080 where: short stacking energy: -68.376 Base-Backbone interact. energy: -0.441 local terms energy: -121.030393 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -0.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -726.712741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.712741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.712741 (E_RNA) where: Base-Base interactions energy: -494.720 where: short stacking energy: -220.703 Base-Backbone interact. energy: -2.038 local terms energy: -229.954761 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -58.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -729.402601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.402601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.402601 (E_RNA) where: Base-Base interactions energy: -495.051 where: short stacking energy: -214.643 Base-Backbone interact. energy: -1.439 local terms energy: -232.912794 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -60.536 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: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -661.299613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.299613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.299613 (E_RNA) where: Base-Base interactions energy: -452.494 where: short stacking energy: -197.357 Base-Backbone interact. energy: -0.550 local terms energy: -208.254845 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -705.917058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.917058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.917058 (E_RNA) where: Base-Base interactions energy: -459.614 where: short stacking energy: -230.782 Base-Backbone interact. energy: 0.373 local terms energy: -246.676713 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -51.666 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -71.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -627.785062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.785062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.785062 (E_RNA) where: Base-Base interactions energy: -428.150 where: short stacking energy: -200.230 Base-Backbone interact. energy: -0.156 local terms energy: -199.478691 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -53.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -535.085598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.085598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.085598 (E_RNA) where: Base-Base interactions energy: -333.826 where: short stacking energy: -153.610 Base-Backbone interact. energy: 2.914 local terms energy: -204.173072 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -505.096589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.096589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.096589 (E_RNA) where: Base-Base interactions energy: -311.591 where: short stacking energy: -152.295 Base-Backbone interact. energy: 2.980 local terms energy: -196.485640 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -401.893851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.893851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.893851 (E_RNA) where: Base-Base interactions energy: -240.761 where: short stacking energy: -121.344 Base-Backbone interact. energy: -3.000 local terms energy: -158.133008 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -223.158723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.158723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.158723 (E_RNA) where: Base-Base interactions energy: -88.114 where: short stacking energy: -74.911 Base-Backbone interact. energy: -1.221 local terms energy: -133.823611 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: 2.781 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: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -199.132201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.132201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.132201 (E_RNA) where: Base-Base interactions energy: -80.792 where: short stacking energy: -76.512 Base-Backbone interact. energy: -1.155 local terms energy: -117.185925 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: 1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -759.905192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.905192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.905192 (E_RNA) where: Base-Base interactions energy: -508.755 where: short stacking energy: -227.912 Base-Backbone interact. energy: -1.587 local terms energy: -249.563259 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -57.987 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -66.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -742.812881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.812881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.812881 (E_RNA) where: Base-Base interactions energy: -504.321 where: short stacking energy: -215.218 Base-Backbone interact. energy: 0.021 local terms energy: -238.512726 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -69.321 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: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -736.221177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.221177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.221177 (E_RNA) where: Base-Base interactions energy: -492.953 where: short stacking energy: -222.587 Base-Backbone interact. energy: -2.061 local terms energy: -241.207703 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -67.058 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: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -656.723799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.723799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.723799 (E_RNA) where: Base-Base interactions energy: -454.020 where: short stacking energy: -189.426 Base-Backbone interact. energy: 1.702 local terms energy: -204.405570 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -50.832 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: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -649.760619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.760619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.760619 (E_RNA) where: Base-Base interactions energy: -450.931 where: short stacking energy: -210.611 Base-Backbone interact. energy: -0.288 local terms energy: -198.541102 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -55.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -494.706575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.706575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.706575 (E_RNA) where: Base-Base interactions energy: -324.124 where: short stacking energy: -173.859 Base-Backbone interact. energy: 5.442 local terms energy: -176.024877 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -436.434041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.434041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.434041 (E_RNA) where: Base-Base interactions energy: -281.098 where: short stacking energy: -130.873 Base-Backbone interact. energy: 1.186 local terms energy: -156.522273 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -27.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -483.056692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.056692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.056692 (E_RNA) where: Base-Base interactions energy: -285.573 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.987 local terms energy: -196.496456 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -249.715244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.715244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.715244 (E_RNA) where: Base-Base interactions energy: -123.477 where: short stacking energy: -81.675 Base-Backbone interact. energy: 0.021 local terms energy: -126.259523 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -5.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -219.460364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.460364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.460364 (E_RNA) where: Base-Base interactions energy: -85.495 where: short stacking energy: -82.083 Base-Backbone interact. energy: -1.158 local terms energy: -132.807789 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -5.597 tors. eta vs tors. theta energy: -2.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -759.212457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.212457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.212457 (E_RNA) where: Base-Base interactions energy: -517.564 where: short stacking energy: -227.820 Base-Backbone interact. energy: 0.770 local terms energy: -242.418441 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -65.965 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: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -745.677098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.677098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.677098 (E_RNA) where: Base-Base interactions energy: -508.496 where: short stacking energy: -243.112 Base-Backbone interact. energy: -1.470 local terms energy: -235.711099 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -71.404 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: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -737.200713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.200713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.200713 (E_RNA) where: Base-Base interactions energy: -506.930 where: short stacking energy: -221.609 Base-Backbone interact. energy: 0.599 local terms energy: -230.869471 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -62.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -666.441369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.441369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.441369 (E_RNA) where: Base-Base interactions energy: -436.253 where: short stacking energy: -226.769 Base-Backbone interact. energy: -1.372 local terms energy: -228.815899 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -66.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -608.419284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.419284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.419284 (E_RNA) where: Base-Base interactions energy: -413.831 where: short stacking energy: -175.260 Base-Backbone interact. energy: -0.930 local terms energy: -193.658315 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -520.847659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.847659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.847659 (E_RNA) where: Base-Base interactions energy: -316.327 where: short stacking energy: -164.300 Base-Backbone interact. energy: -1.102 local terms energy: -203.418853 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -469.197305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.197305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.197305 (E_RNA) where: Base-Base interactions energy: -271.482 where: short stacking energy: -142.068 Base-Backbone interact. energy: -0.977 local terms energy: -196.738243 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -33.291 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: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -513.644818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.644818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.644818 (E_RNA) where: Base-Base interactions energy: -335.425 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.852 local terms energy: -177.366993 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -14.683 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: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -250.591592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.591592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.591592 (E_RNA) where: Base-Base interactions energy: -107.615 where: short stacking energy: -86.822 Base-Backbone interact. energy: -0.808 local terms energy: -142.168709 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -15.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -217.945924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.945924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.945924 (E_RNA) where: Base-Base interactions energy: -90.080 where: short stacking energy: -63.035 Base-Backbone interact. energy: -1.821 local terms energy: -126.044686 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: 13.384 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: 286 Temperature: 0.900000 Total energy: -762.885624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.885624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.885624 (E_RNA) where: Base-Base interactions energy: -519.074 where: short stacking energy: -219.867 Base-Backbone interact. energy: -3.144 local terms energy: -240.667857 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -67.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -739.263948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.263948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.263948 (E_RNA) where: Base-Base interactions energy: -510.619 where: short stacking energy: -231.109 Base-Backbone interact. energy: -0.672 local terms energy: -227.972831 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -68.630 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: 286 Temperature: 1.000000 Total energy: -729.706831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.706831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.706831 (E_RNA) where: Base-Base interactions energy: -496.567 where: short stacking energy: -227.556 Base-Backbone interact. energy: 1.000 local terms energy: -234.139887 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -60.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -662.316766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.316766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.316766 (E_RNA) where: Base-Base interactions energy: -444.571 where: short stacking energy: -210.939 Base-Backbone interact. energy: 0.177 local terms energy: -217.922655 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -63.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -624.031606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.031606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.031606 (E_RNA) where: Base-Base interactions energy: -443.294 where: short stacking energy: -180.821 Base-Backbone interact. energy: -1.928 local terms energy: -178.808777 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -35.967 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: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -517.999662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.999662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.999662 (E_RNA) where: Base-Base interactions energy: -307.881 where: short stacking energy: -172.218 Base-Backbone interact. energy: -1.195 local terms energy: -208.922954 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -498.166573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.166573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.166573 (E_RNA) where: Base-Base interactions energy: -300.890 where: short stacking energy: -147.813 Base-Backbone interact. energy: 0.334 local terms energy: -197.611084 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -428.739418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.739418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.739418 (E_RNA) where: Base-Base interactions energy: -258.133 where: short stacking energy: -135.123 Base-Backbone interact. energy: -1.695 local terms energy: -168.911202 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -20.543 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: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -234.779164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.779164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.779164 (E_RNA) where: Base-Base interactions energy: -94.207 where: short stacking energy: -80.899 Base-Backbone interact. energy: -0.152 local terms energy: -140.419783 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -3.087 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: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -209.973924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.973924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.973924 (E_RNA) where: Base-Base interactions energy: -84.369 where: short stacking energy: -63.694 Base-Backbone interact. energy: 0.167 local terms energy: -125.772102 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: 1.923 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: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -762.336365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.336365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.336365 (E_RNA) where: Base-Base interactions energy: -543.918 where: short stacking energy: -240.500 Base-Backbone interact. energy: -3.797 local terms energy: -214.622130 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -33.576 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: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -745.025111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.025111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.025111 (E_RNA) where: Base-Base interactions energy: -507.539 where: short stacking energy: -236.741 Base-Backbone interact. energy: -1.603 local terms energy: -235.883253 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -69.665 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: 287 Temperature: 1.000000 Total energy: -737.905541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.905541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.905541 (E_RNA) where: Base-Base interactions energy: -505.678 where: short stacking energy: -240.045 Base-Backbone interact. energy: -1.339 local terms energy: -230.888738 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -65.014 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: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -652.217705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.217705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.217705 (E_RNA) where: Base-Base interactions energy: -443.734 where: short stacking energy: -179.401 Base-Backbone interact. energy: -3.540 local terms energy: -204.943693 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -641.824478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.824478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.824478 (E_RNA) where: Base-Base interactions energy: -432.876 where: short stacking energy: -194.322 Base-Backbone interact. energy: 0.210 local terms energy: -209.158603 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -56.192 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: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -508.536926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.536926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.536926 (E_RNA) where: Base-Base interactions energy: -304.901 where: short stacking energy: -150.921 Base-Backbone interact. energy: 2.214 local terms energy: -205.849835 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -45.423 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: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -519.515926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.515926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.515926 (E_RNA) where: Base-Base interactions energy: -322.662 where: short stacking energy: -154.236 Base-Backbone interact. energy: -0.741 local terms energy: -196.113645 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -41.348 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: 287 Temperature: 1.250000 Total energy: -456.431692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.431692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.431692 (E_RNA) where: Base-Base interactions energy: -287.084 where: short stacking energy: -142.126 Base-Backbone interact. energy: -1.087 local terms energy: -168.260128 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -227.413936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.413936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.413936 (E_RNA) where: Base-Base interactions energy: -100.180 where: short stacking energy: -75.198 Base-Backbone interact. energy: 0.689 local terms energy: -127.922985 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: 6.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -218.474073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.474073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.474073 (E_RNA) where: Base-Base interactions energy: -81.959 where: short stacking energy: -77.529 Base-Backbone interact. energy: -1.343 local terms energy: -135.172499 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: 0.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -765.779470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.779470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.779470 (E_RNA) where: Base-Base interactions energy: -509.670 where: short stacking energy: -246.474 Base-Backbone interact. energy: -0.732 local terms energy: -255.377972 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -48.675 flat angles P-C4'-P energy: -38.792 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: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -746.438412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.438412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.438412 (E_RNA) where: Base-Base interactions energy: -508.943 where: short stacking energy: -223.527 Base-Backbone interact. energy: -3.107 local terms energy: -234.388912 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -29.850 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: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -710.042614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.042614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.042614 (E_RNA) where: Base-Base interactions energy: -491.764 where: short stacking energy: -221.955 Base-Backbone interact. energy: -1.104 local terms energy: -217.174790 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -57.908 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: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -660.664208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.664208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.664208 (E_RNA) where: Base-Base interactions energy: -463.334 where: short stacking energy: -202.061 Base-Backbone interact. energy: -0.217 local terms energy: -197.112774 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -638.849644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.849644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.849644 (E_RNA) where: Base-Base interactions energy: -411.944 where: short stacking energy: -195.807 Base-Backbone interact. energy: -1.217 local terms energy: -225.689309 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -62.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -520.596552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.596552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.596552 (E_RNA) where: Base-Base interactions energy: -329.052 where: short stacking energy: -170.670 Base-Backbone interact. energy: -0.672 local terms energy: -190.872951 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -31.798 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: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -453.441917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.441917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.441917 (E_RNA) where: Base-Base interactions energy: -281.834 where: short stacking energy: -127.489 Base-Backbone interact. energy: -0.420 local terms energy: -171.187963 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -41.191 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -475.132689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.132689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.132689 (E_RNA) where: Base-Base interactions energy: -307.272 where: short stacking energy: -139.323 Base-Backbone interact. energy: -1.587 local terms energy: -166.273969 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -290.774807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.774807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.774807 (E_RNA) where: Base-Base interactions energy: -149.619 where: short stacking energy: -83.389 Base-Backbone interact. energy: -1.089 local terms energy: -140.066441 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -2.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -208.441476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.441476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.441476 (E_RNA) where: Base-Base interactions energy: -88.401 where: short stacking energy: -50.855 Base-Backbone interact. energy: -0.319 local terms energy: -119.721430 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: 14.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -741.167571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.167571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.167571 (E_RNA) where: Base-Base interactions energy: -501.255 where: short stacking energy: -235.656 Base-Backbone interact. energy: -0.374 local terms energy: -239.538585 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -67.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -737.745951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.745951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.745951 (E_RNA) where: Base-Base interactions energy: -499.740 where: short stacking energy: -219.253 Base-Backbone interact. energy: -2.925 local terms energy: -235.080900 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -52.045 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -71.269 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: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -715.301793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.301793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.301793 (E_RNA) where: Base-Base interactions energy: -496.060 where: short stacking energy: -212.258 Base-Backbone interact. energy: -1.343 local terms energy: -217.899092 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -58.999 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: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -696.039320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.039320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.039320 (E_RNA) where: Base-Base interactions energy: -465.440 where: short stacking energy: -193.870 Base-Backbone interact. energy: 0.536 local terms energy: -231.136172 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -31.937 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: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -616.885003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.885003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.885003 (E_RNA) where: Base-Base interactions energy: -431.332 where: short stacking energy: -186.375 Base-Backbone interact. energy: -0.674 local terms energy: -184.878983 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -483.585096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.585096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.585096 (E_RNA) where: Base-Base interactions energy: -312.038 where: short stacking energy: -151.907 Base-Backbone interact. energy: -0.947 local terms energy: -170.599699 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -491.838956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.838956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.838956 (E_RNA) where: Base-Base interactions energy: -306.932 where: short stacking energy: -145.574 Base-Backbone interact. energy: -3.785 local terms energy: -181.121442 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -455.698220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.698220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.698220 (E_RNA) where: Base-Base interactions energy: -293.029 where: short stacking energy: -132.226 Base-Backbone interact. energy: -1.518 local terms energy: -161.151060 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -280.810602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.810602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.810602 (E_RNA) where: Base-Base interactions energy: -149.727 where: short stacking energy: -80.227 Base-Backbone interact. energy: -1.621 local terms energy: -129.462461 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -3.381 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: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -228.676972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.676972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.676972 (E_RNA) where: Base-Base interactions energy: -107.268 where: short stacking energy: -75.138 Base-Backbone interact. energy: -0.138 local terms energy: -121.271275 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -6.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -763.817283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.817283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.817283 (E_RNA) where: Base-Base interactions energy: -500.821 where: short stacking energy: -244.597 Base-Backbone interact. energy: -1.785 local terms energy: -261.211557 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -37.321 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: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -733.169772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.169772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.169772 (E_RNA) where: Base-Base interactions energy: -487.403 where: short stacking energy: -212.106 Base-Backbone interact. energy: 1.043 local terms energy: -246.809484 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -60.061 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: 290 Temperature: 1.000000 Total energy: -727.098904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.098904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.098904 (E_RNA) where: Base-Base interactions energy: -498.310 where: short stacking energy: -224.556 Base-Backbone interact. energy: -1.131 local terms energy: -227.657280 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -61.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -696.865577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.865577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.865577 (E_RNA) where: Base-Base interactions energy: -474.537 where: short stacking energy: -201.823 Base-Backbone interact. energy: 1.164 local terms energy: -223.492163 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -65.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -603.683508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.683508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.683508 (E_RNA) where: Base-Base interactions energy: -403.269 where: short stacking energy: -183.382 Base-Backbone interact. energy: 1.907 local terms energy: -202.321240 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -497.938657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.938657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.938657 (E_RNA) where: Base-Base interactions energy: -305.018 where: short stacking energy: -140.370 Base-Backbone interact. energy: -0.572 local terms energy: -192.348636 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -34.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -462.956776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.956776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.956776 (E_RNA) where: Base-Base interactions energy: -285.235 where: short stacking energy: -149.244 Base-Backbone interact. energy: -0.515 local terms energy: -177.207741 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -24.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -481.963443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.963443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.963443 (E_RNA) where: Base-Base interactions energy: -310.290 where: short stacking energy: -154.935 Base-Backbone interact. energy: 0.683 local terms energy: -172.356511 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -286.170559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.170559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.170559 (E_RNA) where: Base-Base interactions energy: -144.837 where: short stacking energy: -92.921 Base-Backbone interact. energy: 2.049 local terms energy: -143.382897 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -208.445053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.445053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.445053 (E_RNA) where: Base-Base interactions energy: -92.544 where: short stacking energy: -67.307 Base-Backbone interact. energy: -0.721 local terms energy: -115.179499 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: 4.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -757.137581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.137581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.137581 (E_RNA) where: Base-Base interactions energy: -498.926 where: short stacking energy: -241.224 Base-Backbone interact. energy: -0.511 local terms energy: -257.700876 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -72.546 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: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -756.811863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.811863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.811863 (E_RNA) where: Base-Base interactions energy: -520.523 where: short stacking energy: -227.920 Base-Backbone interact. energy: -1.466 local terms energy: -234.823271 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -54.047 flat angles P-C4'-P energy: -39.017 tors. eta vs tors. theta energy: -66.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -703.342112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.342112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.342112 (E_RNA) where: Base-Base interactions energy: -483.159 where: short stacking energy: -209.730 Base-Backbone interact. energy: 0.339 local terms energy: -220.521736 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -64.747 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: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -718.044802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.044802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.044802 (E_RNA) where: Base-Base interactions energy: -495.895 where: short stacking energy: -216.872 Base-Backbone interact. energy: -0.002 local terms energy: -222.147540 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -63.325 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: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -587.039797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.039797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.039797 (E_RNA) where: Base-Base interactions energy: -393.828 where: short stacking energy: -162.734 Base-Backbone interact. energy: 1.098 local terms energy: -194.309466 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -496.506874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.506874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.506874 (E_RNA) where: Base-Base interactions energy: -306.435 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.469 local terms energy: -189.602565 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -30.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -467.640943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.640943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.640943 (E_RNA) where: Base-Base interactions energy: -277.386 where: short stacking energy: -136.062 Base-Backbone interact. energy: -0.240 local terms energy: -190.014420 where: bonds (distance) C4'-P energy: -51.466 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -454.648335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.648335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.648335 (E_RNA) where: Base-Base interactions energy: -301.738 where: short stacking energy: -148.100 Base-Backbone interact. energy: 0.405 local terms energy: -153.315954 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -30.417 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: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -299.052513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.052513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.052513 (E_RNA) where: Base-Base interactions energy: -153.872 where: short stacking energy: -93.156 Base-Backbone interact. energy: 1.005 local terms energy: -146.185474 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -1.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -208.168865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.168865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.168865 (E_RNA) where: Base-Base interactions energy: -89.959 where: short stacking energy: -57.432 Base-Backbone interact. energy: -0.811 local terms energy: -117.398055 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: 1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -793.744324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.744324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.744324 (E_RNA) where: Base-Base interactions energy: -548.805 where: short stacking energy: -230.782 Base-Backbone interact. energy: -2.082 local terms energy: -242.857335 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -53.430 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -63.226 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: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -738.204769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.204769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.204769 (E_RNA) where: Base-Base interactions energy: -495.227 where: short stacking energy: -228.303 Base-Backbone interact. energy: -2.072 local terms energy: -240.906365 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -41.563 tors. eta vs tors. theta energy: -61.613 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: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -721.229617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.229617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.229617 (E_RNA) where: Base-Base interactions energy: -486.935 where: short stacking energy: -209.236 Base-Backbone interact. energy: -0.241 local terms energy: -234.052852 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -68.999 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: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -677.944255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.944255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.944255 (E_RNA) where: Base-Base interactions energy: -459.259 where: short stacking energy: -192.821 Base-Backbone interact. energy: -0.496 local terms energy: -218.188387 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -64.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -615.347712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.347712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.347712 (E_RNA) where: Base-Base interactions energy: -408.393 where: short stacking energy: -177.958 Base-Backbone interact. energy: -3.283 local terms energy: -203.671388 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -30.852 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: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -478.924315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.924315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.924315 (E_RNA) where: Base-Base interactions energy: -289.782 where: short stacking energy: -142.687 Base-Backbone interact. energy: -1.625 local terms energy: -187.517192 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -26.679 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: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -491.641516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.641516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.641516 (E_RNA) where: Base-Base interactions energy: -310.165 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.146 local terms energy: -181.330157 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -456.557395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.557395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.557395 (E_RNA) where: Base-Base interactions energy: -289.428 where: short stacking energy: -142.778 Base-Backbone interact. energy: -1.040 local terms energy: -166.089296 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -316.063363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.063363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.063363 (E_RNA) where: Base-Base interactions energy: -183.156 where: short stacking energy: -106.093 Base-Backbone interact. energy: -0.638 local terms energy: -132.269310 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -7.945 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: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -214.189255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.189255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.189255 (E_RNA) where: Base-Base interactions energy: -88.271 where: short stacking energy: -61.950 Base-Backbone interact. energy: -0.949 local terms energy: -124.969803 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: 8.127 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: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -795.882637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.882637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.882637 (E_RNA) where: Base-Base interactions energy: -548.249 where: short stacking energy: -231.959 Base-Backbone interact. energy: -1.215 local terms energy: -246.418244 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -41.558 tors. eta vs tors. theta energy: -64.880 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: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -719.760849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.760849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.760849 (E_RNA) where: Base-Base interactions energy: -482.010 where: short stacking energy: -214.493 Base-Backbone interact. energy: -0.441 local terms energy: -237.310091 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -63.641 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: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -722.951459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.951459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.951459 (E_RNA) where: Base-Base interactions energy: -496.008 where: short stacking energy: -225.237 Base-Backbone interact. energy: -1.796 local terms energy: -225.147655 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -34.603 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: 293 Temperature: 1.050000 Total energy: -664.182292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.182292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.182292 (E_RNA) where: Base-Base interactions energy: -434.385 where: short stacking energy: -197.371 Base-Backbone interact. energy: -2.840 local terms energy: -226.956968 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -57.622 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: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -598.885399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.885399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.885399 (E_RNA) where: Base-Base interactions energy: -414.457 where: short stacking energy: -176.278 Base-Backbone interact. energy: -3.392 local terms energy: -181.036716 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -35.490 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: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -495.701193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.701193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.701193 (E_RNA) where: Base-Base interactions energy: -312.146 where: short stacking energy: -159.463 Base-Backbone interact. energy: -1.823 local terms energy: -181.732069 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -457.493972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.493972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.493972 (E_RNA) where: Base-Base interactions energy: -285.766 where: short stacking energy: -143.975 Base-Backbone interact. energy: 2.213 local terms energy: -173.940814 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -471.936746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.936746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.936746 (E_RNA) where: Base-Base interactions energy: -291.011 where: short stacking energy: -133.293 Base-Backbone interact. energy: -1.036 local terms energy: -179.889949 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -34.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -298.970371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.970371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.970371 (E_RNA) where: Base-Base interactions energy: -160.602 where: short stacking energy: -106.065 Base-Backbone interact. energy: 1.615 local terms energy: -139.983372 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: 7.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -214.500267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.500267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.500267 (E_RNA) where: Base-Base interactions energy: -87.349 where: short stacking energy: -49.255 Base-Backbone interact. energy: -1.237 local terms energy: -125.913643 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: 2.412 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: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -786.269614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.269614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.269614 (E_RNA) where: Base-Base interactions energy: -548.387 where: short stacking energy: -232.386 Base-Backbone interact. energy: -0.716 local terms energy: -237.166730 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -53.781 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -57.822 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: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -688.731406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.731406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.731406 (E_RNA) where: Base-Base interactions energy: -433.274 where: short stacking energy: -211.462 Base-Backbone interact. energy: -0.278 local terms energy: -255.179300 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -41.157 tors. eta vs tors. theta energy: -61.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -720.055397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.055397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.055397 (E_RNA) where: Base-Base interactions energy: -494.060 where: short stacking energy: -235.069 Base-Backbone interact. energy: 0.400 local terms energy: -226.394904 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -64.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -660.110078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.110078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.110078 (E_RNA) where: Base-Base interactions energy: -457.126 where: short stacking energy: -189.474 Base-Backbone interact. energy: -1.194 local terms energy: -201.789640 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -58.685 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: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -581.630499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.630499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.630499 (E_RNA) where: Base-Base interactions energy: -380.600 where: short stacking energy: -172.757 Base-Backbone interact. energy: -0.913 local terms energy: -200.117394 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -499.842062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.842062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.842062 (E_RNA) where: Base-Base interactions energy: -301.752 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.027 local terms energy: -198.063798 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -481.626031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.626031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.626031 (E_RNA) where: Base-Base interactions energy: -315.623 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.126 local terms energy: -165.877374 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -438.797070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.797070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.797070 (E_RNA) where: Base-Base interactions energy: -273.126 where: short stacking energy: -134.375 Base-Backbone interact. energy: 0.255 local terms energy: -165.925886 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -26.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -400.795212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.795212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.795212 (E_RNA) where: Base-Base interactions energy: -236.942 where: short stacking energy: -109.090 Base-Backbone interact. energy: -0.758 local terms energy: -163.095340 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -25.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -260.945667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.945667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.945667 (E_RNA) where: Base-Base interactions energy: -130.114 where: short stacking energy: -73.445 Base-Backbone interact. energy: -0.215 local terms energy: -130.616447 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: 3.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -780.644307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.644307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.644307 (E_RNA) where: Base-Base interactions energy: -554.499 where: short stacking energy: -216.479 Base-Backbone interact. energy: -1.066 local terms energy: -225.079428 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -59.718 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: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -699.592954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.592954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.592954 (E_RNA) where: Base-Base interactions energy: -471.757 where: short stacking energy: -230.336 Base-Backbone interact. energy: -0.262 local terms energy: -227.573297 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -63.712 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: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -693.532830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.532830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.532830 (E_RNA) where: Base-Base interactions energy: -461.794 where: short stacking energy: -191.686 Base-Backbone interact. energy: 0.478 local terms energy: -232.216562 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -62.539 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: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -670.252924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.252924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.252924 (E_RNA) where: Base-Base interactions energy: -458.753 where: short stacking energy: -197.447 Base-Backbone interact. energy: 0.195 local terms energy: -211.694526 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -581.278140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.278140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.278140 (E_RNA) where: Base-Base interactions energy: -366.873 where: short stacking energy: -190.363 Base-Backbone interact. energy: 0.675 local terms energy: -215.080923 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -501.883751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.883751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.883751 (E_RNA) where: Base-Base interactions energy: -318.305 where: short stacking energy: -161.036 Base-Backbone interact. energy: -0.724 local terms energy: -182.854347 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -23.417 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: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -475.408194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.408194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.408194 (E_RNA) where: Base-Base interactions energy: -271.110 where: short stacking energy: -138.320 Base-Backbone interact. energy: -1.225 local terms energy: -203.073793 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -451.682138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.682138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.682138 (E_RNA) where: Base-Base interactions energy: -277.325 where: short stacking energy: -128.629 Base-Backbone interact. energy: 1.507 local terms energy: -175.864983 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -24.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -374.116666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.116666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.116666 (E_RNA) where: Base-Base interactions energy: -211.113 where: short stacking energy: -108.056 Base-Backbone interact. energy: 3.237 local terms energy: -166.240378 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -269.739412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.739412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.739412 (E_RNA) where: Base-Base interactions energy: -128.158 where: short stacking energy: -89.186 Base-Backbone interact. energy: 1.490 local terms energy: -143.071702 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -10.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -788.942035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.942035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.942035 (E_RNA) where: Base-Base interactions energy: -545.349 where: short stacking energy: -227.402 Base-Backbone interact. energy: -0.287 local terms energy: -243.305670 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -51.866 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -62.125 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: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -709.728007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.728007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.728007 (E_RNA) where: Base-Base interactions energy: -457.555 where: short stacking energy: -218.793 Base-Backbone interact. energy: 0.248 local terms energy: -252.421261 where: bonds (distance) C4'-P energy: -50.731 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -64.210 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: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -699.917323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.917323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.917323 (E_RNA) where: Base-Base interactions energy: -460.571 where: short stacking energy: -205.002 Base-Backbone interact. energy: -1.050 local terms energy: -238.296646 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -63.119 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: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -686.511763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.511763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.511763 (E_RNA) where: Base-Base interactions energy: -474.234 where: short stacking energy: -204.170 Base-Backbone interact. energy: -2.638 local terms energy: -209.639705 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -56.149 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: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -578.626684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.626684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.626684 (E_RNA) where: Base-Base interactions energy: -395.687 where: short stacking energy: -173.478 Base-Backbone interact. energy: 1.185 local terms energy: -184.124915 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -31.965 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: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -514.452908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.452908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.452908 (E_RNA) where: Base-Base interactions energy: -323.540 where: short stacking energy: -180.671 Base-Backbone interact. energy: -0.981 local terms energy: -189.931108 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -52.155 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: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -470.249980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.249980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.249980 (E_RNA) where: Base-Base interactions energy: -294.933 where: short stacking energy: -150.582 Base-Backbone interact. energy: -0.018 local terms energy: -175.299322 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -29.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -436.257838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.257838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.257838 (E_RNA) where: Base-Base interactions energy: -264.885 where: short stacking energy: -126.738 Base-Backbone interact. energy: -0.059 local terms energy: -171.313436 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -20.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -264.785843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.785843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.785843 (E_RNA) where: Base-Base interactions energy: -125.394 where: short stacking energy: -81.762 Base-Backbone interact. energy: 4.688 local terms energy: -144.080679 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -10.867 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: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -282.931528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.931528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.931528 (E_RNA) where: Base-Base interactions energy: -162.230 where: short stacking energy: -76.352 Base-Backbone interact. energy: -1.260 local terms energy: -119.441261 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: 1.061 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: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -780.270782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.270782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.270782 (E_RNA) where: Base-Base interactions energy: -550.308 where: short stacking energy: -223.250 Base-Backbone interact. energy: -1.905 local terms energy: -228.057338 where: bonds (distance) C4'-P energy: -51.475 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -60.732 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: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -722.889023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.889023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.889023 (E_RNA) where: Base-Base interactions energy: -474.135 where: short stacking energy: -197.693 Base-Backbone interact. energy: -1.494 local terms energy: -247.259464 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -59.906 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: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -685.936224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.936224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.936224 (E_RNA) where: Base-Base interactions energy: -460.427 where: short stacking energy: -214.872 Base-Backbone interact. energy: 0.492 local terms energy: -226.000851 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -61.678 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: 297 Temperature: 1.050000 Total energy: -685.808820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.808820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.808820 (E_RNA) where: Base-Base interactions energy: -461.649 where: short stacking energy: -201.035 Base-Backbone interact. energy: -1.041 local terms energy: -223.118809 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -61.807 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: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -599.323506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.323506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.323506 (E_RNA) where: Base-Base interactions energy: -387.400 where: short stacking energy: -185.529 Base-Backbone interact. energy: -2.322 local terms energy: -209.602151 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -496.427480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.427480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.427480 (E_RNA) where: Base-Base interactions energy: -302.811 where: short stacking energy: -160.629 Base-Backbone interact. energy: 0.759 local terms energy: -194.374813 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -453.651609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.651609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.651609 (E_RNA) where: Base-Base interactions energy: -275.292 where: short stacking energy: -145.028 Base-Backbone interact. energy: -0.213 local terms energy: -178.146073 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -29.621 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: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -430.105451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.105451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.105451 (E_RNA) where: Base-Base interactions energy: -260.992 where: short stacking energy: -127.476 Base-Backbone interact. energy: -0.256 local terms energy: -168.857593 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -236.275989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.275989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.275989 (E_RNA) where: Base-Base interactions energy: -92.577 where: short stacking energy: -60.107 Base-Backbone interact. energy: -0.317 local terms energy: -143.382189 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: 5.945 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: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -266.114884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.114884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.114884 (E_RNA) where: Base-Base interactions energy: -136.572 where: short stacking energy: -79.746 Base-Backbone interact. energy: -1.194 local terms energy: -128.349198 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: 5.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -783.514465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.514465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.514465 (E_RNA) where: Base-Base interactions energy: -541.526 where: short stacking energy: -230.641 Base-Backbone interact. energy: -1.535 local terms energy: -240.453697 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -60.130 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: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -711.971590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.971590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.971590 (E_RNA) where: Base-Base interactions energy: -483.839 where: short stacking energy: -216.217 Base-Backbone interact. energy: -1.333 local terms energy: -226.799547 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -54.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -706.329353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.329353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.329353 (E_RNA) where: Base-Base interactions energy: -487.688 where: short stacking energy: -193.817 Base-Backbone interact. energy: -1.135 local terms energy: -217.506904 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -61.819 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: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -663.600799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.600799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.600799 (E_RNA) where: Base-Base interactions energy: -446.131 where: short stacking energy: -199.849 Base-Backbone interact. energy: -0.470 local terms energy: -217.000362 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -57.027 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: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -571.692429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.692429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.692429 (E_RNA) where: Base-Base interactions energy: -385.613 where: short stacking energy: -178.047 Base-Backbone interact. energy: -3.201 local terms energy: -182.878593 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -506.195638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.195638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.195638 (E_RNA) where: Base-Base interactions energy: -322.438 where: short stacking energy: -166.017 Base-Backbone interact. energy: -0.939 local terms energy: -182.817909 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -475.141383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.141383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.141383 (E_RNA) where: Base-Base interactions energy: -298.562 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.797 local terms energy: -175.782543 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -424.616982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.616982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.616982 (E_RNA) where: Base-Base interactions energy: -249.969 where: short stacking energy: -120.941 Base-Backbone interact. energy: -1.822 local terms energy: -172.825710 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -286.295780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.295780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.295780 (E_RNA) where: Base-Base interactions energy: -145.458 where: short stacking energy: -89.467 Base-Backbone interact. energy: -0.783 local terms energy: -140.054938 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -206.348624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.348624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.348624 (E_RNA) where: Base-Base interactions energy: -89.162 where: short stacking energy: -62.228 Base-Backbone interact. energy: -0.366 local terms energy: -116.820617 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: 8.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -788.711167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.711167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.711167 (E_RNA) where: Base-Base interactions energy: -546.340 where: short stacking energy: -231.232 Base-Backbone interact. energy: -1.087 local terms energy: -241.284037 where: bonds (distance) C4'-P energy: -50.227 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -54.479 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -62.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -718.482835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.482835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.482835 (E_RNA) where: Base-Base interactions energy: -499.956 where: short stacking energy: -214.339 Base-Backbone interact. energy: -1.752 local terms energy: -216.774621 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -60.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -698.835267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.835267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.835267 (E_RNA) where: Base-Base interactions energy: -465.767 where: short stacking energy: -215.979 Base-Backbone interact. energy: -1.565 local terms energy: -231.503555 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -62.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -646.828633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.828633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.828633 (E_RNA) where: Base-Base interactions energy: -430.277 where: short stacking energy: -203.787 Base-Backbone interact. energy: -0.080 local terms energy: -216.471873 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -55.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -575.270485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.270485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.270485 (E_RNA) where: Base-Base interactions energy: -380.701 where: short stacking energy: -178.291 Base-Backbone interact. energy: 0.666 local terms energy: -195.235095 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -505.863047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.863047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.863047 (E_RNA) where: Base-Base interactions energy: -319.903 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.493 local terms energy: -185.467657 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -31.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -498.522911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.522911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.522911 (E_RNA) where: Base-Base interactions energy: -324.025 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.603 local terms energy: -173.894807 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -444.639417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.639417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.639417 (E_RNA) where: Base-Base interactions energy: -288.132 where: short stacking energy: -147.385 Base-Backbone interact. energy: 0.486 local terms energy: -156.993469 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -27.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -282.733006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.733006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.733006 (E_RNA) where: Base-Base interactions energy: -148.605 where: short stacking energy: -86.085 Base-Backbone interact. energy: -1.111 local terms energy: -133.016956 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: 3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -207.637763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.637763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.637763 (E_RNA) where: Base-Base interactions energy: -75.141 where: short stacking energy: -73.364 Base-Backbone interact. energy: -1.044 local terms energy: -131.452503 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -7.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -793.850342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.850342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.850342 (E_RNA) where: Base-Base interactions energy: -552.534 where: short stacking energy: -234.950 Base-Backbone interact. energy: -1.398 local terms energy: -239.918168 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -67.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -711.401232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.401232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.401232 (E_RNA) where: Base-Base interactions energy: -485.696 where: short stacking energy: -215.040 Base-Backbone interact. energy: -2.537 local terms energy: -223.168018 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -64.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -723.378463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.378463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.378463 (E_RNA) where: Base-Base interactions energy: -468.711 where: short stacking energy: -225.887 Base-Backbone interact. energy: -0.532 local terms energy: -254.134470 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -70.227 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: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -662.310350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.310350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.310350 (E_RNA) where: Base-Base interactions energy: -431.180 where: short stacking energy: -202.331 Base-Backbone interact. energy: 1.285 local terms energy: -232.414827 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -62.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -586.469943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.469943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.469943 (E_RNA) where: Base-Base interactions energy: -378.559 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.915 local terms energy: -206.996052 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -521.977741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.977741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.977741 (E_RNA) where: Base-Base interactions energy: -326.771 where: short stacking energy: -158.023 Base-Backbone interact. energy: -1.055 local terms energy: -194.152182 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -485.673225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.673225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.673225 (E_RNA) where: Base-Base interactions energy: -297.909 where: short stacking energy: -150.515 Base-Backbone interact. energy: -1.822 local terms energy: -185.942394 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -457.710392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.710392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.710392 (E_RNA) where: Base-Base interactions energy: -287.548 where: short stacking energy: -144.992 Base-Backbone interact. energy: -0.588 local terms energy: -169.573912 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -275.138783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.138783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.138783 (E_RNA) where: Base-Base interactions energy: -139.696 where: short stacking energy: -93.179 Base-Backbone interact. energy: -1.119 local terms energy: -134.324012 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -11.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -222.179039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.179039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.179039 (E_RNA) where: Base-Base interactions energy: -82.362 where: short stacking energy: -64.399 Base-Backbone interact. energy: -1.749 local terms energy: -138.068165 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -3.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -785.721813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.721813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.721813 (E_RNA) where: Base-Base interactions energy: -550.857 where: short stacking energy: -228.573 Base-Backbone interact. energy: -0.621 local terms energy: -234.243527 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -56.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -713.994333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.994333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.994333 (E_RNA) where: Base-Base interactions energy: -481.946 where: short stacking energy: -221.325 Base-Backbone interact. energy: -2.693 local terms energy: -229.356209 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -733.991811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.991811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.991811 (E_RNA) where: Base-Base interactions energy: -494.325 where: short stacking energy: -242.543 Base-Backbone interact. energy: -0.194 local terms energy: -239.472823 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -55.296 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -70.740 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: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -639.635541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.635541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.635541 (E_RNA) where: Base-Base interactions energy: -424.786 where: short stacking energy: -196.512 Base-Backbone interact. energy: -0.618 local terms energy: -214.231950 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -62.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -619.350952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.350952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.350952 (E_RNA) where: Base-Base interactions energy: -405.510 where: short stacking energy: -177.881 Base-Backbone interact. energy: -0.765 local terms energy: -213.076009 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -490.525109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.525109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.525109 (E_RNA) where: Base-Base interactions energy: -308.796 where: short stacking energy: -150.095 Base-Backbone interact. energy: 1.357 local terms energy: -183.085469 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -491.358505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.358505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.358505 (E_RNA) where: Base-Base interactions energy: -307.746 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.728 local terms energy: -182.884777 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -463.150946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.150946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.150946 (E_RNA) where: Base-Base interactions energy: -282.820 where: short stacking energy: -149.814 Base-Backbone interact. energy: 1.190 local terms energy: -181.521006 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -289.691493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.691493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.691493 (E_RNA) where: Base-Base interactions energy: -142.181 where: short stacking energy: -92.584 Base-Backbone interact. energy: -0.575 local terms energy: -146.935482 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -5.178 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: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -193.152408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.152408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.152408 (E_RNA) where: Base-Base interactions energy: -66.094 where: short stacking energy: -62.569 Base-Backbone interact. energy: 0.634 local terms energy: -127.692810 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: 7.735 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: 302 Temperature: 0.900000 Total energy: -794.537041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.537041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.537041 (E_RNA) where: Base-Base interactions energy: -559.977 where: short stacking energy: -226.227 Base-Backbone interact. energy: -2.530 local terms energy: -232.029753 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -30.452 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: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -718.736590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.736590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.736590 (E_RNA) where: Base-Base interactions energy: -475.584 where: short stacking energy: -208.699 Base-Backbone interact. energy: -3.568 local terms energy: -239.584614 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -59.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -710.651363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.651363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.651363 (E_RNA) where: Base-Base interactions energy: -491.325 where: short stacking energy: -232.123 Base-Backbone interact. energy: -0.231 local terms energy: -219.095740 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -65.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -661.578862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.578862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.578862 (E_RNA) where: Base-Base interactions energy: -435.560 where: short stacking energy: -184.243 Base-Backbone interact. energy: -0.536 local terms energy: -225.482413 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -58.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -619.429588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.429588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.429588 (E_RNA) where: Base-Base interactions energy: -408.526 where: short stacking energy: -184.078 Base-Backbone interact. energy: -2.555 local terms energy: -208.348095 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -520.095845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.095845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.095845 (E_RNA) where: Base-Base interactions energy: -319.665 where: short stacking energy: -184.335 Base-Backbone interact. energy: -0.871 local terms energy: -199.559587 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -484.148307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.148307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.148307 (E_RNA) where: Base-Base interactions energy: -299.901 where: short stacking energy: -144.044 Base-Backbone interact. energy: -0.718 local terms energy: -183.529220 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -466.726093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.726093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.726093 (E_RNA) where: Base-Base interactions energy: -306.595 where: short stacking energy: -168.300 Base-Backbone interact. energy: 2.540 local terms energy: -162.670600 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -268.206850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.206850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.206850 (E_RNA) where: Base-Base interactions energy: -143.387 where: short stacking energy: -91.539 Base-Backbone interact. energy: 1.214 local terms energy: -126.033292 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: 0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -207.553099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.553099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.553099 (E_RNA) where: Base-Base interactions energy: -77.305 where: short stacking energy: -66.808 Base-Backbone interact. energy: 0.780 local terms energy: -131.028600 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -790.671410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.671410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.671410 (E_RNA) where: Base-Base interactions energy: -554.855 where: short stacking energy: -222.961 Base-Backbone interact. energy: -0.879 local terms energy: -234.937794 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -63.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -717.901450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.901450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.901450 (E_RNA) where: Base-Base interactions energy: -490.773 where: short stacking energy: -226.214 Base-Backbone interact. energy: -1.876 local terms energy: -225.252812 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -63.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -706.471287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.471287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.471287 (E_RNA) where: Base-Base interactions energy: -486.939 where: short stacking energy: -221.356 Base-Backbone interact. energy: -0.464 local terms energy: -219.068581 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -62.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -655.960874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.960874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.960874 (E_RNA) where: Base-Base interactions energy: -447.073 where: short stacking energy: -203.506 Base-Backbone interact. energy: 2.329 local terms energy: -211.217042 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -56.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -617.929298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.929298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.929298 (E_RNA) where: Base-Base interactions energy: -408.839 where: short stacking energy: -184.193 Base-Backbone interact. energy: -3.010 local terms energy: -206.080751 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -502.425283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.425283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.425283 (E_RNA) where: Base-Base interactions energy: -314.343 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.557 local terms energy: -187.525067 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -455.474836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.474836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.474836 (E_RNA) where: Base-Base interactions energy: -278.302 where: short stacking energy: -145.913 Base-Backbone interact. energy: 1.254 local terms energy: -178.426386 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -460.473184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.473184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.473184 (E_RNA) where: Base-Base interactions energy: -269.055 where: short stacking energy: -130.419 Base-Backbone interact. energy: -0.041 local terms energy: -191.377537 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -53.556 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -16.602 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: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -296.207335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.207335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.207335 (E_RNA) where: Base-Base interactions energy: -148.260 where: short stacking energy: -99.426 Base-Backbone interact. energy: -1.691 local terms energy: -146.255861 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -193.356298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.356298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.356298 (E_RNA) where: Base-Base interactions energy: -62.634 where: short stacking energy: -50.723 Base-Backbone interact. energy: -1.298 local terms energy: -129.424624 where: bonds (distance) C4'-P energy: -50.148 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: 12.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -800.324178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.324178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.324178 (E_RNA) where: Base-Base interactions energy: -574.642 where: short stacking energy: -232.830 Base-Backbone interact. energy: -1.441 local terms energy: -224.240949 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -61.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -703.073884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.073884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.073884 (E_RNA) where: Base-Base interactions energy: -477.767 where: short stacking energy: -223.021 Base-Backbone interact. energy: -3.150 local terms energy: -222.156401 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -64.067 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: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -714.010298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.010298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.010298 (E_RNA) where: Base-Base interactions energy: -476.162 where: short stacking energy: -220.582 Base-Backbone interact. energy: -0.396 local terms energy: -237.451787 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -52.741 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -61.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -643.804298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.804298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.804298 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -195.654 Base-Backbone interact. energy: -1.382 local terms energy: -210.867994 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -56.241 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: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -600.479009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.479009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.479009 (E_RNA) where: Base-Base interactions energy: -409.339 where: short stacking energy: -169.679 Base-Backbone interact. energy: -1.922 local terms energy: -189.217790 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -32.955 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: 304 Temperature: 1.150000 Total energy: -515.333710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.333710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.333710 (E_RNA) where: Base-Base interactions energy: -323.205 where: short stacking energy: -162.433 Base-Backbone interact. energy: 0.352 local terms energy: -192.480690 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -37.349 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: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -491.554589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.554589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.554589 (E_RNA) where: Base-Base interactions energy: -304.655 where: short stacking energy: -153.112 Base-Backbone interact. energy: -1.161 local terms energy: -185.738251 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -29.427 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: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -428.408029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.408029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.408029 (E_RNA) where: Base-Base interactions energy: -252.253 where: short stacking energy: -138.227 Base-Backbone interact. energy: 0.337 local terms energy: -176.492378 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -33.700 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: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -365.269509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.269509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.269509 (E_RNA) where: Base-Base interactions energy: -199.867 where: short stacking energy: -112.216 Base-Backbone interact. energy: 0.688 local terms energy: -166.090831 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -23.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -210.288212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.288212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.288212 (E_RNA) where: Base-Base interactions energy: -91.422 where: short stacking energy: -76.492 Base-Backbone interact. energy: -3.004 local terms energy: -115.862214 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: 3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -800.337401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.337401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.337401 (E_RNA) where: Base-Base interactions energy: -556.140 where: short stacking energy: -240.985 Base-Backbone interact. energy: -1.522 local terms energy: -242.675680 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -69.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -723.802170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.802170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.802170 (E_RNA) where: Base-Base interactions energy: -485.520 where: short stacking energy: -224.747 Base-Backbone interact. energy: -0.548 local terms energy: -237.734218 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -65.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -675.622744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.622744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.622744 (E_RNA) where: Base-Base interactions energy: -440.528 where: short stacking energy: -206.366 Base-Backbone interact. energy: -2.671 local terms energy: -232.423605 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -60.665 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: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -635.349753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.349753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.349753 (E_RNA) where: Base-Base interactions energy: -418.158 where: short stacking energy: -192.511 Base-Backbone interact. energy: -1.760 local terms energy: -215.432390 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -53.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -657.403654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.403654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.403654 (E_RNA) where: Base-Base interactions energy: -440.637 where: short stacking energy: -182.933 Base-Backbone interact. energy: 1.291 local terms energy: -218.056803 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -52.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -492.090165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.090165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.090165 (E_RNA) where: Base-Base interactions energy: -297.329 where: short stacking energy: -155.677 Base-Backbone interact. energy: -2.879 local terms energy: -191.881686 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -475.644961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.644961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.644961 (E_RNA) where: Base-Base interactions energy: -301.305 where: short stacking energy: -151.308 Base-Backbone interact. energy: -1.213 local terms energy: -173.126922 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -30.854 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: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -403.413475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.413475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.413475 (E_RNA) where: Base-Base interactions energy: -247.969 where: short stacking energy: -120.720 Base-Backbone interact. energy: -0.465 local terms energy: -154.979613 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -317.099937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.099937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.099937 (E_RNA) where: Base-Base interactions energy: -164.229 where: short stacking energy: -97.107 Base-Backbone interact. energy: -0.446 local terms energy: -152.425431 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -16.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -206.339571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.339571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.339571 (E_RNA) where: Base-Base interactions energy: -81.824 where: short stacking energy: -61.697 Base-Backbone interact. energy: -0.431 local terms energy: -124.084457 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: 3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -787.551994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.551994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.551994 (E_RNA) where: Base-Base interactions energy: -544.894 where: short stacking energy: -239.929 Base-Backbone interact. energy: 1.208 local terms energy: -243.866232 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -64.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -749.000456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.000456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.000456 (E_RNA) where: Base-Base interactions energy: -511.981 where: short stacking energy: -214.659 Base-Backbone interact. energy: -1.165 local terms energy: -235.854007 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -53.788 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -66.723 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: 306 Temperature: 1.000000 Total energy: -688.801637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.801637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.801637 (E_RNA) where: Base-Base interactions energy: -484.354 where: short stacking energy: -226.650 Base-Backbone interact. energy: 0.516 local terms energy: -204.964207 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -58.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -658.632916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.632916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.632916 (E_RNA) where: Base-Base interactions energy: -446.061 where: short stacking energy: -198.862 Base-Backbone interact. energy: 0.797 local terms energy: -213.368949 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -56.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -641.399246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.399246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.399246 (E_RNA) where: Base-Base interactions energy: -423.987 where: short stacking energy: -198.175 Base-Backbone interact. energy: 0.664 local terms energy: -218.076014 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -64.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -507.716773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.716773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.716773 (E_RNA) where: Base-Base interactions energy: -317.524 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.851 local terms energy: -189.342453 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -45.751 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: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -473.103025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.103025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.103025 (E_RNA) where: Base-Base interactions energy: -291.756 where: short stacking energy: -141.547 Base-Backbone interact. energy: 0.741 local terms energy: -182.088018 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -419.820384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.820384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.820384 (E_RNA) where: Base-Base interactions energy: -253.331 where: short stacking energy: -123.055 Base-Backbone interact. energy: -0.883 local terms energy: -165.605930 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -286.125646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.125646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.125646 (E_RNA) where: Base-Base interactions energy: -146.891 where: short stacking energy: -85.844 Base-Backbone interact. energy: -0.396 local terms energy: -138.838037 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -9.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -214.325443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.325443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.325443 (E_RNA) where: Base-Base interactions energy: -91.131 where: short stacking energy: -72.431 Base-Backbone interact. energy: -1.434 local terms energy: -121.759976 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: 3.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -788.275011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.275011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.275011 (E_RNA) where: Base-Base interactions energy: -547.962 where: short stacking energy: -225.142 Base-Backbone interact. energy: -3.420 local terms energy: -236.892118 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -62.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -746.466107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.466107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.466107 (E_RNA) where: Base-Base interactions energy: -519.656 where: short stacking energy: -228.191 Base-Backbone interact. energy: -1.364 local terms energy: -225.445419 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -59.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -707.566732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.566732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.566732 (E_RNA) where: Base-Base interactions energy: -462.204 where: short stacking energy: -211.159 Base-Backbone interact. energy: -1.315 local terms energy: -244.047328 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -62.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -674.324398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.324398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.324398 (E_RNA) where: Base-Base interactions energy: -454.571 where: short stacking energy: -208.131 Base-Backbone interact. energy: -1.049 local terms energy: -218.704047 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -57.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -630.653890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.653890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.653890 (E_RNA) where: Base-Base interactions energy: -441.742 where: short stacking energy: -198.656 Base-Backbone interact. energy: -0.569 local terms energy: -188.342855 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -22.602 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: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -527.151053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.151053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.151053 (E_RNA) where: Base-Base interactions energy: -337.977 where: short stacking energy: -159.924 Base-Backbone interact. energy: 0.653 local terms energy: -189.827621 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -483.446054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.446054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.446054 (E_RNA) where: Base-Base interactions energy: -292.723 where: short stacking energy: -146.210 Base-Backbone interact. energy: -1.427 local terms energy: -189.296852 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -32.787 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: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -465.702411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.702411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.702411 (E_RNA) where: Base-Base interactions energy: -288.866 where: short stacking energy: -148.859 Base-Backbone interact. energy: -0.797 local terms energy: -176.038916 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -29.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -328.596177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.596177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.596177 (E_RNA) where: Base-Base interactions energy: -186.607 where: short stacking energy: -118.768 Base-Backbone interact. energy: 1.814 local terms energy: -143.803372 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -36.653 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -19.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -208.991177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.991177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.991177 (E_RNA) where: Base-Base interactions energy: -96.738 where: short stacking energy: -81.511 Base-Backbone interact. energy: -1.518 local terms energy: -110.735551 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: 6.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -789.692193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.692193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.692193 (E_RNA) where: Base-Base interactions energy: -534.723 where: short stacking energy: -219.462 Base-Backbone interact. energy: -1.661 local terms energy: -253.308216 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -56.636 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -63.445 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: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -736.927528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.927528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.927528 (E_RNA) where: Base-Base interactions energy: -502.112 where: short stacking energy: -233.265 Base-Backbone interact. energy: -2.369 local terms energy: -232.445834 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -58.766 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: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -681.463427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.463427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.463427 (E_RNA) where: Base-Base interactions energy: -460.083 where: short stacking energy: -194.811 Base-Backbone interact. energy: -0.637 local terms energy: -220.742971 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -57.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -655.791401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.791401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.791401 (E_RNA) where: Base-Base interactions energy: -433.254 where: short stacking energy: -191.250 Base-Backbone interact. energy: -2.695 local terms energy: -219.842044 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -55.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -606.965694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.965694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.965694 (E_RNA) where: Base-Base interactions energy: -409.956 where: short stacking energy: -177.235 Base-Backbone interact. energy: -2.568 local terms energy: -194.441120 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -42.630 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: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -511.757379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.757379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.757379 (E_RNA) where: Base-Base interactions energy: -329.583 where: short stacking energy: -169.236 Base-Backbone interact. energy: -1.069 local terms energy: -181.106129 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -483.161863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.161863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.161863 (E_RNA) where: Base-Base interactions energy: -285.787 where: short stacking energy: -150.378 Base-Backbone interact. energy: -0.504 local terms energy: -196.870857 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -486.767299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.767299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.767299 (E_RNA) where: Base-Base interactions energy: -292.763 where: short stacking energy: -154.837 Base-Backbone interact. energy: -0.181 local terms energy: -193.822688 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -41.459 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: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -354.459595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.459595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.459595 (E_RNA) where: Base-Base interactions energy: -202.043 where: short stacking energy: -95.535 Base-Backbone interact. energy: 2.428 local terms energy: -154.844646 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -8.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -230.878313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.878313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.878313 (E_RNA) where: Base-Base interactions energy: -94.050 where: short stacking energy: -72.778 Base-Backbone interact. energy: 0.887 local terms energy: -137.715990 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -802.397741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.397741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.397741 (E_RNA) where: Base-Base interactions energy: -554.305 where: short stacking energy: -240.155 Base-Backbone interact. energy: -1.103 local terms energy: -246.989912 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -65.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -740.996060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.996060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.996060 (E_RNA) where: Base-Base interactions energy: -505.762 where: short stacking energy: -225.901 Base-Backbone interact. energy: -0.389 local terms energy: -234.844954 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -67.870 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: 309 Temperature: 1.000000 Total energy: -695.992963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.992963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.992963 (E_RNA) where: Base-Base interactions energy: -459.738 where: short stacking energy: -206.943 Base-Backbone interact. energy: -1.777 local terms energy: -234.477049 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -60.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -649.755521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.755521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.755521 (E_RNA) where: Base-Base interactions energy: -430.084 where: short stacking energy: -189.838 Base-Backbone interact. energy: -0.578 local terms energy: -219.093488 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -53.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -585.614531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.614531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.614531 (E_RNA) where: Base-Base interactions energy: -389.698 where: short stacking energy: -169.940 Base-Backbone interact. energy: -2.373 local terms energy: -193.543457 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -34.717 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: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -508.049467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.049467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.049467 (E_RNA) where: Base-Base interactions energy: -315.250 where: short stacking energy: -154.854 Base-Backbone interact. energy: -1.318 local terms energy: -191.481582 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -29.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -444.839930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.839930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.839930 (E_RNA) where: Base-Base interactions energy: -270.040 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.776 local terms energy: -174.024267 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -465.954437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.954437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.954437 (E_RNA) where: Base-Base interactions energy: -310.818 where: short stacking energy: -157.406 Base-Backbone interact. energy: -1.340 local terms energy: -153.796164 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -35.410 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: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -303.907930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.907930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.907930 (E_RNA) where: Base-Base interactions energy: -176.794 where: short stacking energy: -104.774 Base-Backbone interact. energy: 3.303 local terms energy: -130.416985 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -9.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -217.401945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.401945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.401945 (E_RNA) where: Base-Base interactions energy: -81.172 where: short stacking energy: -66.916 Base-Backbone interact. energy: -1.244 local terms energy: -134.985865 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: 1.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -803.443154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.443154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.443154 (E_RNA) where: Base-Base interactions energy: -555.556 where: short stacking energy: -230.566 Base-Backbone interact. energy: -0.735 local terms energy: -247.152844 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -35.915 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: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -769.324471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.324471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.324471 (E_RNA) where: Base-Base interactions energy: -528.947 where: short stacking energy: -248.525 Base-Backbone interact. energy: -3.057 local terms energy: -237.319997 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -65.578 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: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -686.919206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.919206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.919206 (E_RNA) where: Base-Base interactions energy: -455.740 where: short stacking energy: -218.876 Base-Backbone interact. energy: -1.906 local terms energy: -229.272426 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -65.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -671.983937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.983937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.983937 (E_RNA) where: Base-Base interactions energy: -449.598 where: short stacking energy: -188.389 Base-Backbone interact. energy: -0.481 local terms energy: -221.904922 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -54.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -596.173302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.173302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.173302 (E_RNA) where: Base-Base interactions energy: -390.328 where: short stacking energy: -171.429 Base-Backbone interact. energy: -1.127 local terms energy: -204.718343 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -498.820429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.820429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.820429 (E_RNA) where: Base-Base interactions energy: -311.175 where: short stacking energy: -143.716 Base-Backbone interact. energy: -0.447 local terms energy: -187.198361 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -31.830 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: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -470.095138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.095138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.095138 (E_RNA) where: Base-Base interactions energy: -281.531 where: short stacking energy: -147.439 Base-Backbone interact. energy: -0.536 local terms energy: -188.028528 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -441.173936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.173936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.173936 (E_RNA) where: Base-Base interactions energy: -266.748 where: short stacking energy: -131.609 Base-Backbone interact. energy: -0.678 local terms energy: -173.748114 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -286.065791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.065791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.065791 (E_RNA) where: Base-Base interactions energy: -154.876 where: short stacking energy: -80.238 Base-Backbone interact. energy: -1.384 local terms energy: -129.806352 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -2.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -194.022445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.022445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.022445 (E_RNA) where: Base-Base interactions energy: -58.365 where: short stacking energy: -38.652 Base-Backbone interact. energy: 0.784 local terms energy: -136.441368 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: 0.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -798.014102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.014102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.014102 (E_RNA) where: Base-Base interactions energy: -551.775 where: short stacking energy: -242.376 Base-Backbone interact. energy: -1.727 local terms energy: -244.511943 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -69.074 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: 311 Temperature: 0.950000 Total energy: -702.472712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.472712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.472712 (E_RNA) where: Base-Base interactions energy: -476.588 where: short stacking energy: -223.918 Base-Backbone interact. energy: -0.111 local terms energy: -225.773541 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -65.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -745.594979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.594979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.594979 (E_RNA) where: Base-Base interactions energy: -515.252 where: short stacking energy: -236.324 Base-Backbone interact. energy: -1.262 local terms energy: -229.080102 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -60.906 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: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -638.675599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.675599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.675599 (E_RNA) where: Base-Base interactions energy: -432.090 where: short stacking energy: -208.404 Base-Backbone interact. energy: 0.313 local terms energy: -206.899261 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -58.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -591.323126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.323126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.323126 (E_RNA) where: Base-Base interactions energy: -395.137 where: short stacking energy: -167.513 Base-Backbone interact. energy: 1.868 local terms energy: -198.054550 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -40.615 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: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -521.845827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.845827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.845827 (E_RNA) where: Base-Base interactions energy: -328.070 where: short stacking energy: -165.464 Base-Backbone interact. energy: 0.847 local terms energy: -194.622559 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -510.444378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.444378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.444378 (E_RNA) where: Base-Base interactions energy: -328.989 where: short stacking energy: -152.606 Base-Backbone interact. energy: 0.312 local terms energy: -181.767888 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -32.389 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: 311 Temperature: 1.250000 Total energy: -448.941507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.941507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.941507 (E_RNA) where: Base-Base interactions energy: -271.955 where: short stacking energy: -136.089 Base-Backbone interact. energy: -0.289 local terms energy: -176.697658 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -323.677617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.677617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.677617 (E_RNA) where: Base-Base interactions energy: -201.278 where: short stacking energy: -95.949 Base-Backbone interact. energy: -1.181 local terms energy: -121.218714 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -17.491 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: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -208.437854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.437854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.437854 (E_RNA) where: Base-Base interactions energy: -83.038 where: short stacking energy: -67.245 Base-Backbone interact. energy: -0.936 local terms energy: -124.464024 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: 3.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -786.996311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.996311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.996311 (E_RNA) where: Base-Base interactions energy: -557.234 where: short stacking energy: -237.237 Base-Backbone interact. energy: -1.453 local terms energy: -228.309508 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -68.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -715.873104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.873104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.873104 (E_RNA) where: Base-Base interactions energy: -472.175 where: short stacking energy: -220.140 Base-Backbone interact. energy: -0.950 local terms energy: -242.748456 where: bonds (distance) C4'-P energy: -49.943 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -60.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -718.283726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.283726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.283726 (E_RNA) where: Base-Base interactions energy: -497.788 where: short stacking energy: -221.549 Base-Backbone interact. energy: -0.777 local terms energy: -219.718975 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -68.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -656.624044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.624044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.624044 (E_RNA) where: Base-Base interactions energy: -446.162 where: short stacking energy: -224.336 Base-Backbone interact. energy: 2.525 local terms energy: -212.986615 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -56.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -615.209224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.209224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.209224 (E_RNA) where: Base-Base interactions energy: -409.283 where: short stacking energy: -174.428 Base-Backbone interact. energy: 0.088 local terms energy: -206.014260 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -49.014 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: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -502.579092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.579092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.579092 (E_RNA) where: Base-Base interactions energy: -313.283 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.704 local terms energy: -188.592153 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -489.355221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.355221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.355221 (E_RNA) where: Base-Base interactions energy: -299.638 where: short stacking energy: -145.569 Base-Backbone interact. energy: -0.531 local terms energy: -189.186122 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -32.771 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: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -451.164351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.164351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.164351 (E_RNA) where: Base-Base interactions energy: -263.306 where: short stacking energy: -126.136 Base-Backbone interact. energy: -1.960 local terms energy: -185.898697 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -24.085 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: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -352.160137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.160137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.160137 (E_RNA) where: Base-Base interactions energy: -208.332 where: short stacking energy: -113.036 Base-Backbone interact. energy: 7.019 local terms energy: -150.847467 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -206.228972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.228972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.228972 (E_RNA) where: Base-Base interactions energy: -71.700 where: short stacking energy: -55.875 Base-Backbone interact. energy: -1.823 local terms energy: -132.706896 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: 5.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -791.318883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.318883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.318883 (E_RNA) where: Base-Base interactions energy: -551.912 where: short stacking energy: -234.445 Base-Backbone interact. energy: -1.914 local terms energy: -237.493616 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -62.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -757.625438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.625438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.625438 (E_RNA) where: Base-Base interactions energy: -512.066 where: short stacking energy: -225.620 Base-Backbone interact. energy: -1.608 local terms energy: -243.950818 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -67.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -714.887581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.887581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.887581 (E_RNA) where: Base-Base interactions energy: -485.523 where: short stacking energy: -228.472 Base-Backbone interact. energy: -0.902 local terms energy: -228.462302 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -62.977 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: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -656.712845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.712845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.712845 (E_RNA) where: Base-Base interactions energy: -449.232 where: short stacking energy: -196.661 Base-Backbone interact. energy: -1.426 local terms energy: -206.055276 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -50.804 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: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -612.855056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.855056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.855056 (E_RNA) where: Base-Base interactions energy: -401.876 where: short stacking energy: -189.990 Base-Backbone interact. energy: -0.969 local terms energy: -210.010332 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -52.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -523.728953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.728953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.728953 (E_RNA) where: Base-Base interactions energy: -335.044 where: short stacking energy: -179.775 Base-Backbone interact. energy: -1.292 local terms energy: -187.392171 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -475.753086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.753086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.753086 (E_RNA) where: Base-Base interactions energy: -290.936 where: short stacking energy: -135.123 Base-Backbone interact. energy: 5.186 local terms energy: -190.002616 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -373.341767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.341767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.341767 (E_RNA) where: Base-Base interactions energy: -220.770 where: short stacking energy: -112.354 Base-Backbone interact. energy: -0.689 local terms energy: -151.882232 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -19.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -413.540580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.540580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.540580 (E_RNA) where: Base-Base interactions energy: -260.981 where: short stacking energy: -124.778 Base-Backbone interact. energy: -2.000 local terms energy: -150.559807 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -21.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -225.884886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.884886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.884886 (E_RNA) where: Base-Base interactions energy: -94.382 where: short stacking energy: -60.346 Base-Backbone interact. energy: 0.329 local terms energy: -131.832313 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -782.798229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.798229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.798229 (E_RNA) where: Base-Base interactions energy: -545.611 where: short stacking energy: -216.458 Base-Backbone interact. energy: -1.779 local terms energy: -235.408802 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -63.867 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: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -742.578528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.578528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.578528 (E_RNA) where: Base-Base interactions energy: -505.522 where: short stacking energy: -227.251 Base-Backbone interact. energy: -1.610 local terms energy: -235.446946 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -52.530 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -62.298 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: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -706.877792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.877792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.877792 (E_RNA) where: Base-Base interactions energy: -471.701 where: short stacking energy: -211.507 Base-Backbone interact. energy: -0.798 local terms energy: -234.378261 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -58.402 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: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -632.322840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.322840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.322840 (E_RNA) where: Base-Base interactions energy: -421.633 where: short stacking energy: -198.248 Base-Backbone interact. energy: 1.522 local terms energy: -212.211375 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -56.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -616.256348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.256348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.256348 (E_RNA) where: Base-Base interactions energy: -392.926 where: short stacking energy: -187.653 Base-Backbone interact. energy: -1.972 local terms energy: -221.358412 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -51.568 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: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -510.984825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.984825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.984825 (E_RNA) where: Base-Base interactions energy: -326.587 where: short stacking energy: -180.941 Base-Backbone interact. energy: 0.040 local terms energy: -184.437849 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -492.460489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.460489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.460489 (E_RNA) where: Base-Base interactions energy: -298.381 where: short stacking energy: -150.929 Base-Backbone interact. energy: -0.093 local terms energy: -193.986798 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -23.973 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: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -454.776329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.776329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.776329 (E_RNA) where: Base-Base interactions energy: -289.806 where: short stacking energy: -140.347 Base-Backbone interact. energy: -1.280 local terms energy: -163.690577 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -25.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -333.752999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.752999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.752999 (E_RNA) where: Base-Base interactions energy: -178.193 where: short stacking energy: -98.620 Base-Backbone interact. energy: -0.165 local terms energy: -155.394135 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -17.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -207.286594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.286594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.286594 (E_RNA) where: Base-Base interactions energy: -80.417 where: short stacking energy: -66.044 Base-Backbone interact. energy: -1.125 local terms energy: -125.745307 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: 2.082 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: 315 Temperature: 0.900000 Total energy: -795.212302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.212302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.212302 (E_RNA) where: Base-Base interactions energy: -560.434 where: short stacking energy: -232.713 Base-Backbone interact. energy: -1.451 local terms energy: -233.327767 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -66.647 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: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -750.409687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.409687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.409687 (E_RNA) where: Base-Base interactions energy: -512.581 where: short stacking energy: -220.769 Base-Backbone interact. energy: -0.167 local terms energy: -237.660879 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -66.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -731.723162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.723162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.723162 (E_RNA) where: Base-Base interactions energy: -491.015 where: short stacking energy: -210.447 Base-Backbone interact. energy: -2.772 local terms energy: -237.935890 where: bonds (distance) C4'-P energy: -51.658 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -38.696 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: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -620.962389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.962389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.962389 (E_RNA) where: Base-Base interactions energy: -427.832 where: short stacking energy: -183.202 Base-Backbone interact. energy: -1.569 local terms energy: -191.561627 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -619.145315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.145315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.145315 (E_RNA) where: Base-Base interactions energy: -409.036 where: short stacking energy: -187.769 Base-Backbone interact. energy: -1.294 local terms energy: -208.814817 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -60.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -515.615904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.615904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.615904 (E_RNA) where: Base-Base interactions energy: -319.491 where: short stacking energy: -177.712 Base-Backbone interact. energy: -0.302 local terms energy: -195.822889 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -479.616076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.616076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.616076 (E_RNA) where: Base-Base interactions energy: -292.595 where: short stacking energy: -152.035 Base-Backbone interact. energy: -1.757 local terms energy: -185.263831 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -358.367150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.367150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.367150 (E_RNA) where: Base-Base interactions energy: -207.036 where: short stacking energy: -110.324 Base-Backbone interact. energy: -0.426 local terms energy: -150.904895 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -10.582 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: 315 Temperature: 1.300000 Total energy: -336.263932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.263932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.263932 (E_RNA) where: Base-Base interactions energy: -203.002 where: short stacking energy: -104.066 Base-Backbone interact. energy: -0.598 local terms energy: -132.663194 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -9.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -193.989837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.989837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.989837 (E_RNA) where: Base-Base interactions energy: -66.088 where: short stacking energy: -64.168 Base-Backbone interact. energy: 1.789 local terms energy: -129.690868 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: 9.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -802.654963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.654963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.654963 (E_RNA) where: Base-Base interactions energy: -547.624 where: short stacking energy: -230.246 Base-Backbone interact. energy: -1.175 local terms energy: -253.855380 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -54.475 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -68.943 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: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -733.750296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.750296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.750296 (E_RNA) where: Base-Base interactions energy: -502.798 where: short stacking energy: -236.376 Base-Backbone interact. energy: -0.108 local terms energy: -230.844680 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -63.305 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: 316 Temperature: 1.000000 Total energy: -710.193222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.193222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.193222 (E_RNA) where: Base-Base interactions energy: -483.781 where: short stacking energy: -213.528 Base-Backbone interact. energy: -0.326 local terms energy: -226.085941 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -30.503 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: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -665.491238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.491238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.491238 (E_RNA) where: Base-Base interactions energy: -434.378 where: short stacking energy: -198.465 Base-Backbone interact. energy: -0.642 local terms energy: -230.472185 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -54.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -641.609161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.609161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.609161 (E_RNA) where: Base-Base interactions energy: -409.862 where: short stacking energy: -198.516 Base-Backbone interact. energy: -0.210 local terms energy: -231.537382 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -62.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -538.235261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.235261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.235261 (E_RNA) where: Base-Base interactions energy: -321.542 where: short stacking energy: -171.483 Base-Backbone interact. energy: -1.322 local terms energy: -215.371670 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -46.921 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: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -500.723574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.723574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.723574 (E_RNA) where: Base-Base interactions energy: -317.997 where: short stacking energy: -172.014 Base-Backbone interact. energy: -2.469 local terms energy: -180.257446 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -397.711934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.711934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.711934 (E_RNA) where: Base-Base interactions energy: -205.324 where: short stacking energy: -120.204 Base-Backbone interact. energy: 0.127 local terms energy: -192.515071 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -318.726671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.726671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.726671 (E_RNA) where: Base-Base interactions energy: -164.434 where: short stacking energy: -89.821 Base-Backbone interact. energy: -1.646 local terms energy: -152.646886 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -224.100882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.100882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.100882 (E_RNA) where: Base-Base interactions energy: -82.125 where: short stacking energy: -70.464 Base-Backbone interact. energy: -0.739 local terms energy: -141.237146 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -4.670 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: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -798.613722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.613722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.613722 (E_RNA) where: Base-Base interactions energy: -556.683 where: short stacking energy: -236.847 Base-Backbone interact. energy: -2.154 local terms energy: -239.776225 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -50.877 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -66.969 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: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -711.712492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.712492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.712492 (E_RNA) where: Base-Base interactions energy: -479.444 where: short stacking energy: -221.318 Base-Backbone interact. energy: -0.987 local terms energy: -231.282054 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -47.512 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -65.768 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: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -702.550669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.550669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.550669 (E_RNA) where: Base-Base interactions energy: -467.869 where: short stacking energy: -225.827 Base-Backbone interact. energy: -1.753 local terms energy: -232.929034 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -66.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -644.053185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.053185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.053185 (E_RNA) where: Base-Base interactions energy: -431.036 where: short stacking energy: -180.920 Base-Backbone interact. energy: -0.691 local terms energy: -212.325688 where: bonds (distance) C4'-P energy: -52.277 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -619.317171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.317171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.317171 (E_RNA) where: Base-Base interactions energy: -414.222 where: short stacking energy: -189.789 Base-Backbone interact. energy: -0.368 local terms energy: -204.726907 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -59.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -522.502620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.502620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.502620 (E_RNA) where: Base-Base interactions energy: -341.896 where: short stacking energy: -171.199 Base-Backbone interact. energy: -1.521 local terms energy: -179.085819 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -478.170718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.170718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.170718 (E_RNA) where: Base-Base interactions energy: -285.495 where: short stacking energy: -149.393 Base-Backbone interact. energy: -1.374 local terms energy: -191.302689 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -38.929 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: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -358.330553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.330553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.330553 (E_RNA) where: Base-Base interactions energy: -188.839 where: short stacking energy: -101.719 Base-Backbone interact. energy: -0.984 local terms energy: -168.507477 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -340.860859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.860859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.860859 (E_RNA) where: Base-Base interactions energy: -180.430 where: short stacking energy: -103.611 Base-Backbone interact. energy: 0.712 local terms energy: -161.142445 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -11.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -202.054659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.054659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.054659 (E_RNA) where: Base-Base interactions energy: -88.159 where: short stacking energy: -62.700 Base-Backbone interact. energy: 2.018 local terms energy: -115.913847 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: 3.567 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: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -801.448204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.448204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.448204 (E_RNA) where: Base-Base interactions energy: -554.729 where: short stacking energy: -227.340 Base-Backbone interact. energy: -1.097 local terms energy: -245.622005 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -38.975 tors. eta vs tors. theta energy: -63.960 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: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -716.616104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.616104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.616104 (E_RNA) where: Base-Base interactions energy: -485.367 where: short stacking energy: -202.501 Base-Backbone interact. energy: -2.424 local terms energy: -228.825658 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -59.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -700.462087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.462087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.462087 (E_RNA) where: Base-Base interactions energy: -467.566 where: short stacking energy: -222.817 Base-Backbone interact. energy: 0.812 local terms energy: -233.708044 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -66.123 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: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -622.238578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.238578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.238578 (E_RNA) where: Base-Base interactions energy: -414.108 where: short stacking energy: -191.125 Base-Backbone interact. energy: -1.101 local terms energy: -207.028993 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -45.009 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: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -626.380674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.380674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.380674 (E_RNA) where: Base-Base interactions energy: -416.098 where: short stacking energy: -197.145 Base-Backbone interact. energy: -1.061 local terms energy: -209.221416 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -53.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -532.309936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.309936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.309936 (E_RNA) where: Base-Base interactions energy: -346.387 where: short stacking energy: -172.932 Base-Backbone interact. energy: -0.432 local terms energy: -185.490984 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -471.713279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.713279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.713279 (E_RNA) where: Base-Base interactions energy: -290.229 where: short stacking energy: -141.107 Base-Backbone interact. energy: -0.209 local terms energy: -181.275329 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -367.210756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.210756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.210756 (E_RNA) where: Base-Base interactions energy: -209.827 where: short stacking energy: -105.943 Base-Backbone interact. energy: -2.103 local terms energy: -155.280894 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -22.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -337.191996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.191996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.191996 (E_RNA) where: Base-Base interactions energy: -192.741 where: short stacking energy: -118.841 Base-Backbone interact. energy: -0.190 local terms energy: -144.261607 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -18.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -208.315215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.315215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.315215 (E_RNA) where: Base-Base interactions energy: -71.152 where: short stacking energy: -71.252 Base-Backbone interact. energy: -0.462 local terms energy: -136.700616 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: 4.962 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: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -798.223229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.223229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.223229 (E_RNA) where: Base-Base interactions energy: -553.715 where: short stacking energy: -233.500 Base-Backbone interact. energy: -1.235 local terms energy: -243.273305 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -50.857 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -64.339 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: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -718.520031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.520031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.520031 (E_RNA) where: Base-Base interactions energy: -492.318 where: short stacking energy: -222.204 Base-Backbone interact. energy: -1.133 local terms energy: -225.068791 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -62.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -715.653732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.653732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.653732 (E_RNA) where: Base-Base interactions energy: -492.400 where: short stacking energy: -229.964 Base-Backbone interact. energy: -0.248 local terms energy: -223.005696 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -65.692 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: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -642.636413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.636413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.636413 (E_RNA) where: Base-Base interactions energy: -441.098 where: short stacking energy: -192.713 Base-Backbone interact. energy: -0.658 local terms energy: -200.880261 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -53.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -607.345013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.345013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.345013 (E_RNA) where: Base-Base interactions energy: -415.416 where: short stacking energy: -172.915 Base-Backbone interact. energy: 1.137 local terms energy: -193.065967 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -538.317121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.317121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.317121 (E_RNA) where: Base-Base interactions energy: -339.227 where: short stacking energy: -171.872 Base-Backbone interact. energy: -0.978 local terms energy: -198.111915 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -486.262691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.262691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.262691 (E_RNA) where: Base-Base interactions energy: -291.827 where: short stacking energy: -150.020 Base-Backbone interact. energy: 0.043 local terms energy: -194.478483 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -378.453163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.453163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.453163 (E_RNA) where: Base-Base interactions energy: -219.579 where: short stacking energy: -129.463 Base-Backbone interact. energy: -1.574 local terms energy: -157.299882 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -332.358543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.358543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.358543 (E_RNA) where: Base-Base interactions energy: -184.652 where: short stacking energy: -108.825 Base-Backbone interact. energy: -2.341 local terms energy: -145.365667 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -16.867 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: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -194.592350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.592350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.592350 (E_RNA) where: Base-Base interactions energy: -63.995 where: short stacking energy: -62.938 Base-Backbone interact. energy: -0.710 local terms energy: -129.887448 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -3.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -802.140601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.140601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.140601 (E_RNA) where: Base-Base interactions energy: -554.330 where: short stacking energy: -231.956 Base-Backbone interact. energy: -1.630 local terms energy: -246.180467 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -62.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -718.397399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.397399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.397399 (E_RNA) where: Base-Base interactions energy: -483.509 where: short stacking energy: -211.691 Base-Backbone interact. energy: -3.582 local terms energy: -231.306833 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -51.488 flat angles C4'-P-C4' energy: -54.869 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -54.150 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: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -656.899398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.899398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.899398 (E_RNA) where: Base-Base interactions energy: -435.344 where: short stacking energy: -199.304 Base-Backbone interact. energy: -1.331 local terms energy: -220.223989 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -67.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -685.351233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.351233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.351233 (E_RNA) where: Base-Base interactions energy: -451.009 where: short stacking energy: -209.463 Base-Backbone interact. energy: -0.866 local terms energy: -233.476403 where: bonds (distance) C4'-P energy: -49.879 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -59.472 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: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -603.977717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.977717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.977717 (E_RNA) where: Base-Base interactions energy: -391.351 where: short stacking energy: -166.420 Base-Backbone interact. energy: -1.227 local terms energy: -211.400331 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -553.100050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.100050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.100050 (E_RNA) where: Base-Base interactions energy: -374.794 where: short stacking energy: -174.617 Base-Backbone interact. energy: -0.656 local terms energy: -177.650291 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -486.214928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.214928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.214928 (E_RNA) where: Base-Base interactions energy: -283.508 where: short stacking energy: -136.577 Base-Backbone interact. energy: -1.295 local terms energy: -201.411410 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -391.949673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.949673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.949673 (E_RNA) where: Base-Base interactions energy: -232.498 where: short stacking energy: -112.153 Base-Backbone interact. energy: -1.019 local terms energy: -158.432364 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -347.070675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.070675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.070675 (E_RNA) where: Base-Base interactions energy: -192.798 where: short stacking energy: -122.429 Base-Backbone interact. energy: -0.397 local terms energy: -153.874932 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -17.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -199.193970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.193970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.193970 (E_RNA) where: Base-Base interactions energy: -67.471 where: short stacking energy: -58.281 Base-Backbone interact. energy: 1.126 local terms energy: -132.849230 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -2.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -805.021361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.021361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.021361 (E_RNA) where: Base-Base interactions energy: -561.090 where: short stacking energy: -235.368 Base-Backbone interact. energy: 0.535 local terms energy: -244.465638 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -54.676 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -68.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -728.901470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.901470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.901470 (E_RNA) where: Base-Base interactions energy: -506.560 where: short stacking energy: -211.183 Base-Backbone interact. energy: -1.800 local terms energy: -220.541627 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -57.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -669.068257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.068257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.068257 (E_RNA) where: Base-Base interactions energy: -439.000 where: short stacking energy: -191.131 Base-Backbone interact. energy: -0.585 local terms energy: -229.482999 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -57.274 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: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -684.749795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.749795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.749795 (E_RNA) where: Base-Base interactions energy: -450.825 where: short stacking energy: -201.506 Base-Backbone interact. energy: -0.543 local terms energy: -233.381190 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -61.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -603.848037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.848037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.848037 (E_RNA) where: Base-Base interactions energy: -410.375 where: short stacking energy: -183.626 Base-Backbone interact. energy: -1.206 local terms energy: -192.267409 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -488.731951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.731951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.731951 (E_RNA) where: Base-Base interactions energy: -312.541 where: short stacking energy: -157.186 Base-Backbone interact. energy: 0.287 local terms energy: -176.477558 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -24.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -483.355586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.355586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.355586 (E_RNA) where: Base-Base interactions energy: -304.508 where: short stacking energy: -151.142 Base-Backbone interact. energy: -1.270 local terms energy: -177.577690 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -433.562413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.562413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.562413 (E_RNA) where: Base-Base interactions energy: -260.748 where: short stacking energy: -127.295 Base-Backbone interact. energy: -0.604 local terms energy: -172.210689 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -22.329 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: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -317.628055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.628055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.628055 (E_RNA) where: Base-Base interactions energy: -167.905 where: short stacking energy: -100.671 Base-Backbone interact. energy: -1.897 local terms energy: -147.826033 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -11.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -219.570555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.570555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.570555 (E_RNA) where: Base-Base interactions energy: -80.462 where: short stacking energy: -78.900 Base-Backbone interact. energy: 0.838 local terms energy: -139.946193 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -10.465 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: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -804.960822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.960822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.960822 (E_RNA) where: Base-Base interactions energy: -556.620 where: short stacking energy: -233.706 Base-Backbone interact. energy: -0.567 local terms energy: -247.774219 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -68.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -759.690487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.690487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.690487 (E_RNA) where: Base-Base interactions energy: -523.571 where: short stacking energy: -223.218 Base-Backbone interact. energy: -1.829 local terms energy: -234.290679 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -66.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -722.011179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.011179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.011179 (E_RNA) where: Base-Base interactions energy: -485.721 where: short stacking energy: -231.447 Base-Backbone interact. energy: -2.286 local terms energy: -234.003948 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -66.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -666.083460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.083460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.083460 (E_RNA) where: Base-Base interactions energy: -438.402 where: short stacking energy: -192.460 Base-Backbone interact. energy: -0.527 local terms energy: -227.154525 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -62.087 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: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -612.593162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.593162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.593162 (E_RNA) where: Base-Base interactions energy: -416.678 where: short stacking energy: -173.932 Base-Backbone interact. energy: -2.176 local terms energy: -193.738529 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -46.233 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: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -470.511967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.511967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.511967 (E_RNA) where: Base-Base interactions energy: -290.880 where: short stacking energy: -138.307 Base-Backbone interact. energy: -2.582 local terms energy: -177.050669 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -499.690151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.690151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.690151 (E_RNA) where: Base-Base interactions energy: -321.030 where: short stacking energy: -152.925 Base-Backbone interact. energy: -0.308 local terms energy: -178.352847 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -424.252426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.252426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.252426 (E_RNA) where: Base-Base interactions energy: -267.346 where: short stacking energy: -129.834 Base-Backbone interact. energy: -1.005 local terms energy: -155.901456 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -22.827 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: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -306.278834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.278834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.278834 (E_RNA) where: Base-Base interactions energy: -165.778 where: short stacking energy: -95.092 Base-Backbone interact. energy: -0.715 local terms energy: -139.785402 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -4.575 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: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -197.842660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.842660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.842660 (E_RNA) where: Base-Base interactions energy: -62.609 where: short stacking energy: -57.320 Base-Backbone interact. energy: -0.219 local terms energy: -135.014814 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -23.098 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: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -810.593109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.593109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.593109 (E_RNA) where: Base-Base interactions energy: -553.710 where: short stacking energy: -235.896 Base-Backbone interact. energy: -2.068 local terms energy: -254.815181 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -40.779 tors. eta vs tors. theta energy: -71.017 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: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -742.560471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.560471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.560471 (E_RNA) where: Base-Base interactions energy: -516.534 where: short stacking energy: -231.323 Base-Backbone interact. energy: 0.863 local terms energy: -226.889422 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -64.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -693.279200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.279200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.279200 (E_RNA) where: Base-Base interactions energy: -471.291 where: short stacking energy: -214.436 Base-Backbone interact. energy: -0.277 local terms energy: -221.711574 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -59.831 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: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -649.801141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.801141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.801141 (E_RNA) where: Base-Base interactions energy: -437.080 where: short stacking energy: -179.114 Base-Backbone interact. energy: -0.528 local terms energy: -212.193170 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -56.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -594.432164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.432164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.432164 (E_RNA) where: Base-Base interactions energy: -393.895 where: short stacking energy: -170.960 Base-Backbone interact. energy: -1.107 local terms energy: -199.430102 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -494.333994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.333994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.333994 (E_RNA) where: Base-Base interactions energy: -301.752 where: short stacking energy: -151.751 Base-Backbone interact. energy: -0.753 local terms energy: -191.829788 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -480.668407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.668407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.668407 (E_RNA) where: Base-Base interactions energy: -296.961 where: short stacking energy: -140.083 Base-Backbone interact. energy: -0.424 local terms energy: -183.283580 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -411.711046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.711046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.711046 (E_RNA) where: Base-Base interactions energy: -250.844 where: short stacking energy: -125.077 Base-Backbone interact. energy: -2.073 local terms energy: -158.794260 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -23.031 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: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -335.138950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.138950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.138950 (E_RNA) where: Base-Base interactions energy: -170.671 where: short stacking energy: -109.773 Base-Backbone interact. energy: -1.153 local terms energy: -163.315446 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -24.329 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: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -201.754193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.754193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.754193 (E_RNA) where: Base-Base interactions energy: -73.346 where: short stacking energy: -67.962 Base-Backbone interact. energy: -0.987 local terms energy: -127.420679 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -20.126 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: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -800.807177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.807177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.807177 (E_RNA) where: Base-Base interactions energy: -552.447 where: short stacking energy: -239.014 Base-Backbone interact. energy: -1.375 local terms energy: -246.985209 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -53.437 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -63.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -739.314221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.314221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.314221 (E_RNA) where: Base-Base interactions energy: -517.217 where: short stacking energy: -226.795 Base-Backbone interact. energy: 2.277 local terms energy: -224.374040 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -64.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -690.354309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.354309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.354309 (E_RNA) where: Base-Base interactions energy: -461.745 where: short stacking energy: -211.745 Base-Backbone interact. energy: -0.943 local terms energy: -227.666115 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -31.723 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: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -644.214954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.214954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.214954 (E_RNA) where: Base-Base interactions energy: -440.623 where: short stacking energy: -192.728 Base-Backbone interact. energy: -2.149 local terms energy: -201.443044 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -56.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -642.912275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.912275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.912275 (E_RNA) where: Base-Base interactions energy: -435.579 where: short stacking energy: -189.895 Base-Backbone interact. energy: -2.924 local terms energy: -204.409587 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -48.608 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: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -512.176134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.176134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.176134 (E_RNA) where: Base-Base interactions energy: -317.612 where: short stacking energy: -162.293 Base-Backbone interact. energy: 0.846 local terms energy: -195.410333 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -407.537481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.537481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.537481 (E_RNA) where: Base-Base interactions energy: -246.849 where: short stacking energy: -120.668 Base-Backbone interact. energy: -0.011 local terms energy: -160.677780 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -456.260628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.260628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.260628 (E_RNA) where: Base-Base interactions energy: -296.174 where: short stacking energy: -135.442 Base-Backbone interact. energy: -0.270 local terms energy: -159.817561 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -31.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -325.239062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.239062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.239062 (E_RNA) where: Base-Base interactions energy: -182.788 where: short stacking energy: -105.689 Base-Backbone interact. energy: 0.150 local terms energy: -142.600519 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -11.092 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: 324 Temperature: 1.350000 Total energy: -208.567538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.567538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.567538 (E_RNA) where: Base-Base interactions energy: -79.339 where: short stacking energy: -61.366 Base-Backbone interact. energy: -0.512 local terms energy: -128.716515 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: 8.069 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: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -779.670458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.670458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.670458 (E_RNA) where: Base-Base interactions energy: -538.731 where: short stacking energy: -232.016 Base-Backbone interact. energy: 0.701 local terms energy: -241.640659 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -56.587 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -69.121 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: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -720.989038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.989038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.989038 (E_RNA) where: Base-Base interactions energy: -488.183 where: short stacking energy: -229.282 Base-Backbone interact. energy: 2.210 local terms energy: -235.016036 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -65.650 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: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -702.554239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.554239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.554239 (E_RNA) where: Base-Base interactions energy: -474.858 where: short stacking energy: -207.619 Base-Backbone interact. energy: -2.249 local terms energy: -225.447565 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -63.959 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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -664.202209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.202209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.202209 (E_RNA) where: Base-Base interactions energy: -437.850 where: short stacking energy: -195.734 Base-Backbone interact. energy: -1.279 local terms energy: -225.073017 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -54.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -628.165787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.165787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.165787 (E_RNA) where: Base-Base interactions energy: -426.906 where: short stacking energy: -187.782 Base-Backbone interact. energy: -0.493 local terms energy: -200.766273 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -52.814 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: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -493.462493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.462493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.462493 (E_RNA) where: Base-Base interactions energy: -319.549 where: short stacking energy: -174.424 Base-Backbone interact. energy: -1.047 local terms energy: -172.866731 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -425.027102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.027102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.027102 (E_RNA) where: Base-Base interactions energy: -249.545 where: short stacking energy: -118.278 Base-Backbone interact. energy: -0.610 local terms energy: -174.872627 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -14.517 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: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -415.217150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.217150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.217150 (E_RNA) where: Base-Base interactions energy: -251.010 where: short stacking energy: -123.426 Base-Backbone interact. energy: -0.103 local terms energy: -164.104890 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -26.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -327.171848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.171848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.171848 (E_RNA) where: Base-Base interactions energy: -175.823 where: short stacking energy: -99.492 Base-Backbone interact. energy: -1.622 local terms energy: -149.727679 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -7.431 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: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -207.684548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.684548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.684548 (E_RNA) where: Base-Base interactions energy: -64.815 where: short stacking energy: -56.420 Base-Backbone interact. energy: -1.172 local terms energy: -141.698304 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: 4.561 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: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -789.514551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.514551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.514551 (E_RNA) where: Base-Base interactions energy: -553.617 where: short stacking energy: -229.889 Base-Backbone interact. energy: -1.305 local terms energy: -234.592631 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -56.386 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -59.124 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: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -725.079878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.079878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.079878 (E_RNA) where: Base-Base interactions energy: -475.543 where: short stacking energy: -227.846 Base-Backbone interact. energy: -0.866 local terms energy: -248.670423 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -53.898 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -69.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -659.099577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.099577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.099577 (E_RNA) where: Base-Base interactions energy: -431.431 where: short stacking energy: -199.194 Base-Backbone interact. energy: -0.883 local terms energy: -226.785702 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -54.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -687.399214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.399214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.399214 (E_RNA) where: Base-Base interactions energy: -478.793 where: short stacking energy: -216.140 Base-Backbone interact. energy: -0.477 local terms energy: -208.130138 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -60.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -625.006631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.006631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.006631 (E_RNA) where: Base-Base interactions energy: -404.713 where: short stacking energy: -182.604 Base-Backbone interact. energy: -0.809 local terms energy: -219.484183 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -53.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -534.665158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.665158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.665158 (E_RNA) where: Base-Base interactions energy: -349.650 where: short stacking energy: -179.259 Base-Backbone interact. energy: -0.824 local terms energy: -184.191530 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -466.243838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.243838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.243838 (E_RNA) where: Base-Base interactions energy: -283.921 where: short stacking energy: -140.664 Base-Backbone interact. energy: -1.216 local terms energy: -181.107055 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -346.721193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.721193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.721193 (E_RNA) where: Base-Base interactions energy: -202.899 where: short stacking energy: -106.880 Base-Backbone interact. energy: 0.747 local terms energy: -144.569278 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -8.744 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: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -324.354130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.354130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.354130 (E_RNA) where: Base-Base interactions energy: -167.946 where: short stacking energy: -104.312 Base-Backbone interact. energy: -0.854 local terms energy: -155.554754 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -10.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -199.145569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.145569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.145569 (E_RNA) where: Base-Base interactions energy: -70.715 where: short stacking energy: -67.672 Base-Backbone interact. energy: 0.322 local terms energy: -128.752561 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -3.973 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: 327 Temperature: 0.900000 Total energy: -783.712009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.712009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.712009 (E_RNA) where: Base-Base interactions energy: -541.095 where: short stacking energy: -237.535 Base-Backbone interact. energy: -1.071 local terms energy: -241.545815 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -64.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -719.898576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.898576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.898576 (E_RNA) where: Base-Base interactions energy: -485.133 where: short stacking energy: -218.739 Base-Backbone interact. energy: -1.679 local terms energy: -233.086715 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -61.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -646.849656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.849656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.849656 (E_RNA) where: Base-Base interactions energy: -442.220 where: short stacking energy: -192.982 Base-Backbone interact. energy: -1.165 local terms energy: -203.464463 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -688.602477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.602477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.602477 (E_RNA) where: Base-Base interactions energy: -470.404 where: short stacking energy: -200.677 Base-Backbone interact. energy: -1.894 local terms energy: -216.304641 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -53.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -632.970981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.970981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.970981 (E_RNA) where: Base-Base interactions energy: -435.907 where: short stacking energy: -190.355 Base-Backbone interact. energy: 3.701 local terms energy: -200.764828 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -505.620231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.620231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.620231 (E_RNA) where: Base-Base interactions energy: -319.733 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.558 local terms energy: -185.328537 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -471.040341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.040341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.040341 (E_RNA) where: Base-Base interactions energy: -302.639 where: short stacking energy: -153.844 Base-Backbone interact. energy: -0.506 local terms energy: -167.895563 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -377.173693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.173693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.173693 (E_RNA) where: Base-Base interactions energy: -232.921 where: short stacking energy: -100.276 Base-Backbone interact. energy: 0.590 local terms energy: -144.843249 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -8.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -333.557148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.557148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.557148 (E_RNA) where: Base-Base interactions energy: -178.939 where: short stacking energy: -100.900 Base-Backbone interact. energy: -1.728 local terms energy: -152.890216 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -8.400 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: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -211.085495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.085495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.085495 (E_RNA) where: Base-Base interactions energy: -89.256 where: short stacking energy: -61.838 Base-Backbone interact. energy: -0.830 local terms energy: -120.999509 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -785.257372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.257372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.257372 (E_RNA) where: Base-Base interactions energy: -537.526 where: short stacking energy: -232.656 Base-Backbone interact. energy: -0.379 local terms energy: -247.352804 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -66.061 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: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -729.207187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.207187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.207187 (E_RNA) where: Base-Base interactions energy: -489.441 where: short stacking energy: -225.367 Base-Backbone interact. energy: -1.658 local terms energy: -238.108403 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -70.499 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: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -708.193990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.193990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.193990 (E_RNA) where: Base-Base interactions energy: -464.628 where: short stacking energy: -207.980 Base-Backbone interact. energy: -2.729 local terms energy: -240.837108 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -53.960 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -65.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -629.312252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.312252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.312252 (E_RNA) where: Base-Base interactions energy: -411.267 where: short stacking energy: -187.442 Base-Backbone interact. energy: -2.271 local terms energy: -215.773863 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -55.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -626.028269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.028269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.028269 (E_RNA) where: Base-Base interactions energy: -412.718 where: short stacking energy: -200.214 Base-Backbone interact. energy: 0.098 local terms energy: -213.407505 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -58.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -526.050338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.050338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.050338 (E_RNA) where: Base-Base interactions energy: -314.441 where: short stacking energy: -165.121 Base-Backbone interact. energy: -0.714 local terms energy: -210.895949 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -471.218983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.218983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.218983 (E_RNA) where: Base-Base interactions energy: -311.513 where: short stacking energy: -150.252 Base-Backbone interact. energy: -2.220 local terms energy: -157.486142 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -400.692331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.692331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.692331 (E_RNA) where: Base-Base interactions energy: -221.807 where: short stacking energy: -112.561 Base-Backbone interact. energy: -0.611 local terms energy: -178.274820 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -26.883 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: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -332.272342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.272342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.272342 (E_RNA) where: Base-Base interactions energy: -191.680 where: short stacking energy: -106.063 Base-Backbone interact. energy: -0.726 local terms energy: -139.866221 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -15.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -213.225098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.225098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.225098 (E_RNA) where: Base-Base interactions energy: -86.694 where: short stacking energy: -77.193 Base-Backbone interact. energy: -0.394 local terms energy: -126.137513 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -1.354 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: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -804.486886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.486886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.486886 (E_RNA) where: Base-Base interactions energy: -563.299 where: short stacking energy: -236.011 Base-Backbone interact. energy: -2.082 local terms energy: -239.106090 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -51.539 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -58.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -728.342236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.342236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.342236 (E_RNA) where: Base-Base interactions energy: -490.582 where: short stacking energy: -235.990 Base-Backbone interact. energy: -0.297 local terms energy: -237.462918 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -68.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -686.692216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.692216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.692216 (E_RNA) where: Base-Base interactions energy: -463.123 where: short stacking energy: -213.445 Base-Backbone interact. energy: -2.390 local terms energy: -221.179361 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -58.058 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: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -622.863353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.863353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.863353 (E_RNA) where: Base-Base interactions energy: -423.562 where: short stacking energy: -185.632 Base-Backbone interact. energy: 3.215 local terms energy: -202.515919 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -47.162 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: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -601.567649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.567649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.567649 (E_RNA) where: Base-Base interactions energy: -406.203 where: short stacking energy: -186.867 Base-Backbone interact. energy: -0.889 local terms energy: -194.476369 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -515.220763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.220763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.220763 (E_RNA) where: Base-Base interactions energy: -326.586 where: short stacking energy: -154.800 Base-Backbone interact. energy: -0.695 local terms energy: -187.940272 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -36.236 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: 329 Temperature: 1.200000 Total energy: -491.165143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.165143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.165143 (E_RNA) where: Base-Base interactions energy: -302.452 where: short stacking energy: -135.834 Base-Backbone interact. energy: -2.237 local terms energy: -186.475425 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -334.108919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.108919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.108919 (E_RNA) where: Base-Base interactions energy: -180.785 where: short stacking energy: -99.832 Base-Backbone interact. energy: -1.475 local terms energy: -151.848644 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -13.932 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: 329 Temperature: 1.300000 Total energy: -351.668275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.668275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.668275 (E_RNA) where: Base-Base interactions energy: -209.707 where: short stacking energy: -98.988 Base-Backbone interact. energy: 2.208 local terms energy: -144.169214 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -10.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -195.277616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.277616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.277616 (E_RNA) where: Base-Base interactions energy: -60.389 where: short stacking energy: -55.965 Base-Backbone interact. energy: -1.224 local terms energy: -133.664213 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: 5.123 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: 330 Temperature: 0.900000 Total energy: -776.887064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.887064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.887064 (E_RNA) where: Base-Base interactions energy: -547.560 where: short stacking energy: -231.932 Base-Backbone interact. energy: -0.307 local terms energy: -229.020016 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -59.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -721.164480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.164480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.164480 (E_RNA) where: Base-Base interactions energy: -484.720 where: short stacking energy: -222.783 Base-Backbone interact. energy: -0.635 local terms energy: -235.808714 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -32.487 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: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -675.963933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.963933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.963933 (E_RNA) where: Base-Base interactions energy: -456.106 where: short stacking energy: -199.110 Base-Backbone interact. energy: -2.913 local terms energy: -216.944253 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -58.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -653.956083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.956083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.956083 (E_RNA) where: Base-Base interactions energy: -434.548 where: short stacking energy: -195.661 Base-Backbone interact. energy: -2.521 local terms energy: -216.886655 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -41.215 tors. eta vs tors. theta energy: -53.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -637.442750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.442750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.442750 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -187.345 Base-Backbone interact. energy: -0.322 local terms energy: -213.339782 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -56.993 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: 330 Temperature: 1.150000 Total energy: -520.478614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.478614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.478614 (E_RNA) where: Base-Base interactions energy: -326.072 where: short stacking energy: -162.013 Base-Backbone interact. energy: 0.261 local terms energy: -194.667466 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -518.725065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.725065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.725065 (E_RNA) where: Base-Base interactions energy: -328.443 where: short stacking energy: -178.954 Base-Backbone interact. energy: -1.642 local terms energy: -188.639754 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -377.422023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.422023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.422023 (E_RNA) where: Base-Base interactions energy: -214.719 where: short stacking energy: -107.480 Base-Backbone interact. energy: 0.864 local terms energy: -163.566712 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -13.774 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: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -399.105877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.105877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.105877 (E_RNA) where: Base-Base interactions energy: -242.428 where: short stacking energy: -123.941 Base-Backbone interact. energy: -0.786 local terms energy: -155.891783 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -11.833 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: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -209.019366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.019366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.019366 (E_RNA) where: Base-Base interactions energy: -73.630 where: short stacking energy: -67.288 Base-Backbone interact. energy: -0.464 local terms energy: -134.926051 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -3.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -785.045387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.045387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.045387 (E_RNA) where: Base-Base interactions energy: -541.593 where: short stacking energy: -236.867 Base-Backbone interact. energy: -1.183 local terms energy: -242.268563 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -67.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -704.848187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.848187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.848187 (E_RNA) where: Base-Base interactions energy: -475.262 where: short stacking energy: -216.800 Base-Backbone interact. energy: -3.213 local terms energy: -226.373237 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -59.217 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: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -688.311839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.311839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.311839 (E_RNA) where: Base-Base interactions energy: -459.091 where: short stacking energy: -196.835 Base-Backbone interact. energy: -2.427 local terms energy: -226.794327 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -56.859 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: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -669.681836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.681836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.681836 (E_RNA) where: Base-Base interactions energy: -456.467 where: short stacking energy: -210.948 Base-Backbone interact. energy: -1.645 local terms energy: -211.569713 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -50.623 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: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -653.273382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.273382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.273382 (E_RNA) where: Base-Base interactions energy: -431.773 where: short stacking energy: -188.983 Base-Backbone interact. energy: -0.806 local terms energy: -220.693897 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -57.061 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: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -503.956811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.956811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.956811 (E_RNA) where: Base-Base interactions energy: -311.527 where: short stacking energy: -154.437 Base-Backbone interact. energy: -1.058 local terms energy: -191.372012 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -31.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -491.914312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.914312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.914312 (E_RNA) where: Base-Base interactions energy: -306.087 where: short stacking energy: -161.645 Base-Backbone interact. energy: 0.135 local terms energy: -185.962480 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -441.744463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.744463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.744463 (E_RNA) where: Base-Base interactions energy: -268.062 where: short stacking energy: -124.733 Base-Backbone interact. energy: -1.607 local terms energy: -172.075457 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -20.701 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: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -332.811714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.811714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.811714 (E_RNA) where: Base-Base interactions energy: -193.112 where: short stacking energy: -109.127 Base-Backbone interact. energy: -0.586 local terms energy: -139.113393 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -15.712 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: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -206.360609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.360609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.360609 (E_RNA) where: Base-Base interactions energy: -71.666 where: short stacking energy: -59.241 Base-Backbone interact. energy: 2.785 local terms energy: -137.479456 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -784.572956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.572956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.572956 (E_RNA) where: Base-Base interactions energy: -541.297 where: short stacking energy: -236.267 Base-Backbone interact. energy: -0.578 local terms energy: -242.697455 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -62.356 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: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -716.588018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.588018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.588018 (E_RNA) where: Base-Base interactions energy: -478.383 where: short stacking energy: -204.422 Base-Backbone interact. energy: -1.406 local terms energy: -236.798949 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -67.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -725.061747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.061747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.061747 (E_RNA) where: Base-Base interactions energy: -489.385 where: short stacking energy: -233.879 Base-Backbone interact. energy: -0.281 local terms energy: -235.396009 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -70.613 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: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -654.895655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.895655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.895655 (E_RNA) where: Base-Base interactions energy: -450.305 where: short stacking energy: -199.948 Base-Backbone interact. energy: -2.276 local terms energy: -202.314085 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -596.234602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.234602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.234602 (E_RNA) where: Base-Base interactions energy: -404.515 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.832 local terms energy: -190.887553 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -535.003923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.003923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.003923 (E_RNA) where: Base-Base interactions energy: -342.614 where: short stacking energy: -171.351 Base-Backbone interact. energy: 0.596 local terms energy: -192.985694 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -43.672 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: 332 Temperature: 1.200000 Total energy: -482.177921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.177921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.177921 (E_RNA) where: Base-Base interactions energy: -305.404 where: short stacking energy: -151.871 Base-Backbone interact. energy: 0.186 local terms energy: -176.959658 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -24.784 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: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -436.457155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.457155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.457155 (E_RNA) where: Base-Base interactions energy: -278.079 where: short stacking energy: -137.787 Base-Backbone interact. energy: -0.091 local terms energy: -158.287476 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -28.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -367.209881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.209881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.209881 (E_RNA) where: Base-Base interactions energy: -215.245 where: short stacking energy: -118.455 Base-Backbone interact. energy: 0.002 local terms energy: -151.966232 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -14.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -192.392194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.392194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.392194 (E_RNA) where: Base-Base interactions energy: -70.908 where: short stacking energy: -50.221 Base-Backbone interact. energy: -0.389 local terms energy: -121.095376 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: 10.749 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: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -789.684554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.684554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.684554 (E_RNA) where: Base-Base interactions energy: -532.647 where: short stacking energy: -218.143 Base-Backbone interact. energy: -1.056 local terms energy: -255.980980 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -67.377 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: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -742.675999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.675999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.675999 (E_RNA) where: Base-Base interactions energy: -500.496 where: short stacking energy: -243.095 Base-Backbone interact. energy: -0.942 local terms energy: -241.237557 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -55.706 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -73.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -681.205327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.205327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.205327 (E_RNA) where: Base-Base interactions energy: -449.145 where: short stacking energy: -215.297 Base-Backbone interact. energy: -1.047 local terms energy: -231.013614 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -55.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -681.912961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.912961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.912961 (E_RNA) where: Base-Base interactions energy: -456.969 where: short stacking energy: -214.944 Base-Backbone interact. energy: -2.878 local terms energy: -222.065533 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -51.002 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -66.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -651.345305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.345305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.345305 (E_RNA) where: Base-Base interactions energy: -442.650 where: short stacking energy: -187.342 Base-Backbone interact. energy: -1.089 local terms energy: -207.606381 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -489.693921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.693921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.693921 (E_RNA) where: Base-Base interactions energy: -308.182 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.581 local terms energy: -180.930601 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -490.580246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.580246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.580246 (E_RNA) where: Base-Base interactions energy: -301.360 where: short stacking energy: -158.076 Base-Backbone interact. energy: -0.664 local terms energy: -188.556143 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -391.200682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.200682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.200682 (E_RNA) where: Base-Base interactions energy: -235.182 where: short stacking energy: -113.445 Base-Backbone interact. energy: -0.375 local terms energy: -155.643586 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -14.447 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: 333 Temperature: 1.300000 Total energy: -386.645112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.645112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.645112 (E_RNA) where: Base-Base interactions energy: -229.954 where: short stacking energy: -116.665 Base-Backbone interact. energy: 0.183 local terms energy: -156.873668 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -20.265 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: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -211.419451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.419451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.419451 (E_RNA) where: Base-Base interactions energy: -73.053 where: short stacking energy: -69.933 Base-Backbone interact. energy: -0.430 local terms energy: -137.936236 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -23.121 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: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -793.419845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.419845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.419845 (E_RNA) where: Base-Base interactions energy: -556.352 where: short stacking energy: -231.156 Base-Backbone interact. energy: -1.867 local terms energy: -235.200662 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -64.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -745.459708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.459708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.459708 (E_RNA) where: Base-Base interactions energy: -497.383 where: short stacking energy: -225.594 Base-Backbone interact. energy: -1.164 local terms energy: -246.912109 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -76.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -671.930630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.930630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.930630 (E_RNA) where: Base-Base interactions energy: -442.989 where: short stacking energy: -195.705 Base-Backbone interact. energy: -2.319 local terms energy: -226.622827 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -58.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -612.296255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.296255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.296255 (E_RNA) where: Base-Base interactions energy: -415.924 where: short stacking energy: -179.476 Base-Backbone interact. energy: -1.321 local terms energy: -195.050899 where: bonds (distance) C4'-P energy: -48.610 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -618.349020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.349020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.349020 (E_RNA) where: Base-Base interactions energy: -414.678 where: short stacking energy: -184.792 Base-Backbone interact. energy: -0.503 local terms energy: -203.167703 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -49.865 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: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -505.001604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.001604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.001604 (E_RNA) where: Base-Base interactions energy: -318.747 where: short stacking energy: -169.302 Base-Backbone interact. energy: -1.702 local terms energy: -184.551851 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -440.256809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.256809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.256809 (E_RNA) where: Base-Base interactions energy: -286.482 where: short stacking energy: -141.838 Base-Backbone interact. energy: -0.571 local terms energy: -153.204628 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -30.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -395.478979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.478979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.478979 (E_RNA) where: Base-Base interactions energy: -237.131 where: short stacking energy: -140.138 Base-Backbone interact. energy: 1.063 local terms energy: -159.410604 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -387.773360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.773360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.773360 (E_RNA) where: Base-Base interactions energy: -226.288 where: short stacking energy: -136.692 Base-Backbone interact. energy: -0.125 local terms energy: -161.359810 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -21.810 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: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -210.736479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.736479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.736479 (E_RNA) where: Base-Base interactions energy: -75.757 where: short stacking energy: -63.605 Base-Backbone interact. energy: 0.192 local terms energy: -135.171678 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: 4.631 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: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -787.943025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.943025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.943025 (E_RNA) where: Base-Base interactions energy: -548.661 where: short stacking energy: -233.124 Base-Backbone interact. energy: -2.356 local terms energy: -236.925222 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -62.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -750.905284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.905284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.905284 (E_RNA) where: Base-Base interactions energy: -505.814 where: short stacking energy: -252.213 Base-Backbone interact. energy: -0.662 local terms energy: -244.429078 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -73.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -701.882553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.882553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.882553 (E_RNA) where: Base-Base interactions energy: -492.538 where: short stacking energy: -200.792 Base-Backbone interact. energy: -1.430 local terms energy: -207.914189 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -53.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -633.334741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.334741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.334741 (E_RNA) where: Base-Base interactions energy: -419.456 where: short stacking energy: -203.025 Base-Backbone interact. energy: -1.109 local terms energy: -212.769144 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -606.691655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.691655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.691655 (E_RNA) where: Base-Base interactions energy: -407.161 where: short stacking energy: -193.576 Base-Backbone interact. energy: -1.172 local terms energy: -198.358338 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -52.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -517.899481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.899481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.899481 (E_RNA) where: Base-Base interactions energy: -316.170 where: short stacking energy: -152.220 Base-Backbone interact. energy: -1.008 local terms energy: -200.721785 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -448.635970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.635970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.635970 (E_RNA) where: Base-Base interactions energy: -275.772 where: short stacking energy: -149.053 Base-Backbone interact. energy: -1.078 local terms energy: -171.785949 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -417.730615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.730615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.730615 (E_RNA) where: Base-Base interactions energy: -258.043 where: short stacking energy: -125.966 Base-Backbone interact. energy: -0.839 local terms energy: -158.848307 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -25.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -377.863645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.863645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.863645 (E_RNA) where: Base-Base interactions energy: -215.756 where: short stacking energy: -108.535 Base-Backbone interact. energy: -0.240 local terms energy: -161.867574 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -15.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -215.840013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.840013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.840013 (E_RNA) where: Base-Base interactions energy: -104.583 where: short stacking energy: -72.888 Base-Backbone interact. energy: 0.849 local terms energy: -112.105651 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: 2.185 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: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -756.041321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.041321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.041321 (E_RNA) where: Base-Base interactions energy: -512.347 where: short stacking energy: -246.248 Base-Backbone interact. energy: 1.947 local terms energy: -245.640540 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -71.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -769.040299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.040299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.040299 (E_RNA) where: Base-Base interactions energy: -526.955 where: short stacking energy: -217.820 Base-Backbone interact. energy: -2.795 local terms energy: -239.289876 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -64.034 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: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -706.450656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.450656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.450656 (E_RNA) where: Base-Base interactions energy: -481.581 where: short stacking energy: -205.831 Base-Backbone interact. energy: -1.599 local terms energy: -223.271050 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -56.101 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: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -667.942955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.942955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.942955 (E_RNA) where: Base-Base interactions energy: -442.529 where: short stacking energy: -209.650 Base-Backbone interact. energy: -0.690 local terms energy: -224.723975 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -55.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -599.301563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.301563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.301563 (E_RNA) where: Base-Base interactions energy: -397.369 where: short stacking energy: -185.560 Base-Backbone interact. energy: 2.136 local terms energy: -204.068356 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -520.481537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.481537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.481537 (E_RNA) where: Base-Base interactions energy: -327.618 where: short stacking energy: -145.600 Base-Backbone interact. energy: -0.653 local terms energy: -192.210660 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -496.391809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.391809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.391809 (E_RNA) where: Base-Base interactions energy: -307.453 where: short stacking energy: -157.991 Base-Backbone interact. energy: -1.390 local terms energy: -187.548588 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -38.237 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: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -450.798399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.798399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.798399 (E_RNA) where: Base-Base interactions energy: -262.540 where: short stacking energy: -122.912 Base-Backbone interact. energy: -1.040 local terms energy: -187.218653 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -375.480104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.480104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.480104 (E_RNA) where: Base-Base interactions energy: -216.363 where: short stacking energy: -121.783 Base-Backbone interact. energy: 0.121 local terms energy: -159.238086 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -207.716733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.716733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.716733 (E_RNA) where: Base-Base interactions energy: -71.667 where: short stacking energy: -67.842 Base-Backbone interact. energy: -0.827 local terms energy: -135.223086 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -7.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -748.423336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.423336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.423336 (E_RNA) where: Base-Base interactions energy: -496.123 where: short stacking energy: -231.194 Base-Backbone interact. energy: 3.662 local terms energy: -255.962814 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -55.272 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -69.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -756.384662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.384662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.384662 (E_RNA) where: Base-Base interactions energy: -517.566 where: short stacking energy: -232.005 Base-Backbone interact. energy: -2.213 local terms energy: -236.605833 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -55.365 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -57.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -703.163572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.163572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.163572 (E_RNA) where: Base-Base interactions energy: -482.227 where: short stacking energy: -209.549 Base-Backbone interact. energy: -1.907 local terms energy: -219.030044 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -61.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -667.464668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.464668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.464668 (E_RNA) where: Base-Base interactions energy: -458.210 where: short stacking energy: -194.630 Base-Backbone interact. energy: -1.445 local terms energy: -207.809547 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -55.788 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: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -602.075849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.075849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.075849 (E_RNA) where: Base-Base interactions energy: -396.653 where: short stacking energy: -184.867 Base-Backbone interact. energy: -0.092 local terms energy: -205.331486 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -44.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -517.478806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.478806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.478806 (E_RNA) where: Base-Base interactions energy: -347.960 where: short stacking energy: -176.072 Base-Backbone interact. energy: 1.628 local terms energy: -171.147357 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -492.619615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.619615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.619615 (E_RNA) where: Base-Base interactions energy: -317.478 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.402 local terms energy: -174.739149 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -34.945 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: 337 Temperature: 1.250000 Total energy: -421.360635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.360635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.360635 (E_RNA) where: Base-Base interactions energy: -281.862 where: short stacking energy: -138.352 Base-Backbone interact. energy: -2.817 local terms energy: -136.682042 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -312.538407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.538407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.538407 (E_RNA) where: Base-Base interactions energy: -174.087 where: short stacking energy: -97.389 Base-Backbone interact. energy: 1.726 local terms energy: -140.177004 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -11.461 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: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -239.520085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.520085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.520085 (E_RNA) where: Base-Base interactions energy: -123.883 where: short stacking energy: -69.038 Base-Backbone interact. energy: 0.694 local terms energy: -116.331077 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: 2.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -760.798372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.798372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.798372 (E_RNA) where: Base-Base interactions energy: -500.649 where: short stacking energy: -233.506 Base-Backbone interact. energy: -1.483 local terms energy: -258.665974 where: bonds (distance) C4'-P energy: -53.522 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -65.256 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: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -773.624129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.624129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.624129 (E_RNA) where: Base-Base interactions energy: -536.439 where: short stacking energy: -222.816 Base-Backbone interact. energy: -0.467 local terms energy: -236.717674 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -61.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -695.742987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.742987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.742987 (E_RNA) where: Base-Base interactions energy: -457.888 where: short stacking energy: -204.053 Base-Backbone interact. energy: -2.125 local terms energy: -235.730235 where: bonds (distance) C4'-P energy: -53.376 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -69.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -643.956040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.956040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.956040 (E_RNA) where: Base-Base interactions energy: -413.774 where: short stacking energy: -187.042 Base-Backbone interact. energy: -1.522 local terms energy: -228.660208 where: bonds (distance) C4'-P energy: -48.380 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -58.178 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: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -588.383422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.383422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.383422 (E_RNA) where: Base-Base interactions energy: -389.732 where: short stacking energy: -181.200 Base-Backbone interact. energy: -2.273 local terms energy: -196.379105 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -523.818932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.818932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.818932 (E_RNA) where: Base-Base interactions energy: -321.037 where: short stacking energy: -166.536 Base-Backbone interact. energy: -2.163 local terms energy: -200.618510 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -502.097033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.097033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.097033 (E_RNA) where: Base-Base interactions energy: -308.615 where: short stacking energy: -162.032 Base-Backbone interact. energy: -0.184 local terms energy: -193.297726 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -455.567618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.567618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.567618 (E_RNA) where: Base-Base interactions energy: -285.242 where: short stacking energy: -128.171 Base-Backbone interact. energy: -0.849 local terms energy: -169.476968 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -29.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -306.953413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.953413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.953413 (E_RNA) where: Base-Base interactions energy: -152.989 where: short stacking energy: -80.623 Base-Backbone interact. energy: -0.850 local terms energy: -153.114067 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -10.292 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: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -201.785065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.785065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.785065 (E_RNA) where: Base-Base interactions energy: -76.333 where: short stacking energy: -46.116 Base-Backbone interact. energy: 1.154 local terms energy: -126.606247 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: 0.487 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: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -755.155315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.155315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.155315 (E_RNA) where: Base-Base interactions energy: -504.804 where: short stacking energy: -223.182 Base-Backbone interact. energy: -1.980 local terms energy: -248.372236 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -70.145 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: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -772.101004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.101004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.101004 (E_RNA) where: Base-Base interactions energy: -526.007 where: short stacking energy: -211.608 Base-Backbone interact. energy: -1.315 local terms energy: -244.778320 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -62.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -708.477583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.477583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.477583 (E_RNA) where: Base-Base interactions energy: -482.401 where: short stacking energy: -208.743 Base-Backbone interact. energy: -1.736 local terms energy: -224.340447 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -62.655 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: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -661.337555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.337555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.337555 (E_RNA) where: Base-Base interactions energy: -444.367 where: short stacking energy: -200.042 Base-Backbone interact. energy: -0.416 local terms energy: -216.554822 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -55.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -600.433895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.433895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.433895 (E_RNA) where: Base-Base interactions energy: -402.131 where: short stacking energy: -189.054 Base-Backbone interact. energy: -0.868 local terms energy: -197.435392 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -533.647288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.647288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.647288 (E_RNA) where: Base-Base interactions energy: -330.678 where: short stacking energy: -173.024 Base-Backbone interact. energy: -0.166 local terms energy: -202.802953 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -47.244 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: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -481.586927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.586927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.586927 (E_RNA) where: Base-Base interactions energy: -295.085 where: short stacking energy: -169.955 Base-Backbone interact. energy: -0.271 local terms energy: -186.231677 where: bonds (distance) C4'-P energy: -52.163 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -43.264 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: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -473.815482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.815482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.815482 (E_RNA) where: Base-Base interactions energy: -295.864 where: short stacking energy: -140.163 Base-Backbone interact. energy: -0.344 local terms energy: -177.607747 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -31.533 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: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -289.763524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.763524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.763524 (E_RNA) where: Base-Base interactions energy: -155.753 where: short stacking energy: -79.492 Base-Backbone interact. energy: 0.621 local terms energy: -134.630987 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: 0.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -205.559864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.559864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.559864 (E_RNA) where: Base-Base interactions energy: -80.319 where: short stacking energy: -69.167 Base-Backbone interact. energy: -2.209 local terms energy: -123.031321 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: 7.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -798.483820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.483820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.483820 (E_RNA) where: Base-Base interactions energy: -545.849 where: short stacking energy: -244.487 Base-Backbone interact. energy: -2.372 local terms energy: -250.262955 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -55.076 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -71.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -743.521194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.521194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.521194 (E_RNA) where: Base-Base interactions energy: -491.560 where: short stacking energy: -228.673 Base-Backbone interact. energy: -2.175 local terms energy: -249.786485 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -67.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -700.320487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.320487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.320487 (E_RNA) where: Base-Base interactions energy: -476.016 where: short stacking energy: -228.638 Base-Backbone interact. energy: -2.002 local terms energy: -222.301772 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -67.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -636.837326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.837326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.837326 (E_RNA) where: Base-Base interactions energy: -419.746 where: short stacking energy: -182.194 Base-Backbone interact. energy: -1.352 local terms energy: -215.738928 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -608.374235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.374235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.374235 (E_RNA) where: Base-Base interactions energy: -395.039 where: short stacking energy: -176.564 Base-Backbone interact. energy: -1.944 local terms energy: -211.390636 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -500.125061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.125061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.125061 (E_RNA) where: Base-Base interactions energy: -324.660 where: short stacking energy: -164.755 Base-Backbone interact. energy: 1.046 local terms energy: -176.510372 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -22.965 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: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -466.985928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.985928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.985928 (E_RNA) where: Base-Base interactions energy: -267.316 where: short stacking energy: -138.845 Base-Backbone interact. energy: -1.092 local terms energy: -198.577910 where: bonds (distance) C4'-P energy: -50.058 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -34.535 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: 340 Temperature: 1.250000 Total energy: -452.266939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.266939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.266939 (E_RNA) where: Base-Base interactions energy: -295.577 where: short stacking energy: -132.683 Base-Backbone interact. energy: -0.467 local terms energy: -156.223162 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -30.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -307.257333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.257333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.257333 (E_RNA) where: Base-Base interactions energy: -160.447 where: short stacking energy: -77.288 Base-Backbone interact. energy: -2.487 local terms energy: -144.322764 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -7.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -200.251299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.251299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.251299 (E_RNA) where: Base-Base interactions energy: -64.663 where: short stacking energy: -63.717 Base-Backbone interact. energy: -0.742 local terms energy: -134.846570 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: 0.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -787.793782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.793782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.793782 (E_RNA) where: Base-Base interactions energy: -540.389 where: short stacking energy: -229.605 Base-Backbone interact. energy: -2.294 local terms energy: -245.110975 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -67.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -717.990171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.990171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.990171 (E_RNA) where: Base-Base interactions energy: -465.022 where: short stacking energy: -199.813 Base-Backbone interact. energy: -1.078 local terms energy: -251.889681 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -59.078 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -60.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -738.655798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.655798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.655798 (E_RNA) where: Base-Base interactions energy: -495.838 where: short stacking energy: -231.809 Base-Backbone interact. energy: -0.673 local terms energy: -242.144313 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -71.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -648.934030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.934030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.934030 (E_RNA) where: Base-Base interactions energy: -439.161 where: short stacking energy: -180.200 Base-Backbone interact. energy: -0.669 local terms energy: -209.103991 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -621.493946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.493946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.493946 (E_RNA) where: Base-Base interactions energy: -411.579 where: short stacking energy: -183.246 Base-Backbone interact. energy: -0.468 local terms energy: -209.446653 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -48.623 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: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -488.495979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.495979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.495979 (E_RNA) where: Base-Base interactions energy: -303.853 where: short stacking energy: -149.696 Base-Backbone interact. energy: -2.832 local terms energy: -181.810578 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -478.655256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.655256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.655256 (E_RNA) where: Base-Base interactions energy: -304.517 where: short stacking energy: -150.662 Base-Backbone interact. energy: -0.081 local terms energy: -174.057645 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -24.732 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: 341 Temperature: 1.250000 Total energy: -469.245466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.245466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.245466 (E_RNA) where: Base-Base interactions energy: -299.571 where: short stacking energy: -146.352 Base-Backbone interact. energy: -0.621 local terms energy: -169.052694 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -363.517412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.517412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.517412 (E_RNA) where: Base-Base interactions energy: -213.339 where: short stacking energy: -106.494 Base-Backbone interact. energy: 1.564 local terms energy: -151.742162 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -13.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -212.108048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.108048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.108048 (E_RNA) where: Base-Base interactions energy: -77.697 where: short stacking energy: -77.697 Base-Backbone interact. energy: 1.032 local terms energy: -135.443468 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -7.727 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: 342 Temperature: 0.900000 Total energy: -795.644656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.644656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.644656 (E_RNA) where: Base-Base interactions energy: -543.363 where: short stacking energy: -237.603 Base-Backbone interact. energy: -0.586 local terms energy: -251.695325 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -54.879 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -67.566 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: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -729.788833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.788833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.788833 (E_RNA) where: Base-Base interactions energy: -499.264 where: short stacking energy: -227.216 Base-Backbone interact. energy: -1.805 local terms energy: -228.719738 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -61.016 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: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -713.613346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.613346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.613346 (E_RNA) where: Base-Base interactions energy: -485.438 where: short stacking energy: -230.222 Base-Backbone interact. energy: -0.349 local terms energy: -227.826396 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -65.347 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: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -624.659039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.659039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.659039 (E_RNA) where: Base-Base interactions energy: -422.010 where: short stacking energy: -186.188 Base-Backbone interact. energy: -0.862 local terms energy: -201.787427 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -33.686 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: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -576.037607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.037607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.037607 (E_RNA) where: Base-Base interactions energy: -377.315 where: short stacking energy: -156.722 Base-Backbone interact. energy: -0.749 local terms energy: -197.973230 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -524.902736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.902736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.902736 (E_RNA) where: Base-Base interactions energy: -352.781 where: short stacking energy: -174.851 Base-Backbone interact. energy: 1.101 local terms energy: -173.222990 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -39.009 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: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -477.894264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.894264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.894264 (E_RNA) where: Base-Base interactions energy: -291.117 where: short stacking energy: -156.002 Base-Backbone interact. energy: -0.087 local terms energy: -186.689999 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -39.623 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: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -471.338263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.338263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.338263 (E_RNA) where: Base-Base interactions energy: -305.350 where: short stacking energy: -149.766 Base-Backbone interact. energy: -1.839 local terms energy: -164.149345 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -387.971340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.971340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.971340 (E_RNA) where: Base-Base interactions energy: -237.441 where: short stacking energy: -116.345 Base-Backbone interact. energy: -0.448 local terms energy: -150.081635 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -9.969 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: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -218.694234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.694234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.694234 (E_RNA) where: Base-Base interactions energy: -84.030 where: short stacking energy: -59.735 Base-Backbone interact. energy: -1.056 local terms energy: -133.608599 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -1.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -782.389481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.389481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.389481 (E_RNA) where: Base-Base interactions energy: -539.980 where: short stacking energy: -226.758 Base-Backbone interact. energy: -1.862 local terms energy: -240.547411 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -54.540 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -64.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -743.124734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.124734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.124734 (E_RNA) where: Base-Base interactions energy: -483.948 where: short stacking energy: -245.639 Base-Backbone interact. energy: -0.776 local terms energy: -258.400637 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -74.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -713.954825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.954825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.954825 (E_RNA) where: Base-Base interactions energy: -487.498 where: short stacking energy: -223.678 Base-Backbone interact. energy: -2.627 local terms energy: -223.829634 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -55.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -644.678097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.678097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.678097 (E_RNA) where: Base-Base interactions energy: -444.553 where: short stacking energy: -199.005 Base-Backbone interact. energy: 0.380 local terms energy: -200.505278 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -44.741 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: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -564.270777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.270777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.270777 (E_RNA) where: Base-Base interactions energy: -369.494 where: short stacking energy: -178.428 Base-Backbone interact. energy: -0.699 local terms energy: -194.078045 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -526.221491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.221491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.221491 (E_RNA) where: Base-Base interactions energy: -340.030 where: short stacking energy: -167.303 Base-Backbone interact. energy: -1.143 local terms energy: -185.047853 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -496.315175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.315175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.315175 (E_RNA) where: Base-Base interactions energy: -309.859 where: short stacking energy: -147.215 Base-Backbone interact. energy: -2.260 local terms energy: -184.196068 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -36.427 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: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -443.945037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.945037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.945037 (E_RNA) where: Base-Base interactions energy: -289.661 where: short stacking energy: -155.787 Base-Backbone interact. energy: 4.033 local terms energy: -158.316418 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -27.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -429.204102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.204102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.204102 (E_RNA) where: Base-Base interactions energy: -268.398 where: short stacking energy: -129.588 Base-Backbone interact. energy: -1.777 local terms energy: -159.028997 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -26.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -196.853803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.853803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.853803 (E_RNA) where: Base-Base interactions energy: -60.493 where: short stacking energy: -48.461 Base-Backbone interact. energy: 1.311 local terms energy: -137.671766 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: 12.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -779.229848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.229848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.229848 (E_RNA) where: Base-Base interactions energy: -539.442 where: short stacking energy: -228.523 Base-Backbone interact. energy: -2.690 local terms energy: -237.097842 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -64.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -767.076386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.076386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.076386 (E_RNA) where: Base-Base interactions energy: -521.445 where: short stacking energy: -245.823 Base-Backbone interact. energy: -0.063 local terms energy: -245.568224 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -70.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -719.930446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.930446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.930446 (E_RNA) where: Base-Base interactions energy: -483.880 where: short stacking energy: -227.327 Base-Backbone interact. energy: -0.554 local terms energy: -235.496316 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -50.500 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -70.673 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: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -635.176546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.176546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.176546 (E_RNA) where: Base-Base interactions energy: -431.520 where: short stacking energy: -176.992 Base-Backbone interact. energy: 5.467 local terms energy: -209.123664 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -52.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -571.800069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.800069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.800069 (E_RNA) where: Base-Base interactions energy: -364.721 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.171 local terms energy: -206.908221 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -512.489752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.489752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.489752 (E_RNA) where: Base-Base interactions energy: -318.773 where: short stacking energy: -163.441 Base-Backbone interact. energy: -1.269 local terms energy: -192.447259 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -36.532 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: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -498.122084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.122084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.122084 (E_RNA) where: Base-Base interactions energy: -328.942 where: short stacking energy: -153.001 Base-Backbone interact. energy: 1.490 local terms energy: -170.670980 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -472.355120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.355120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.355120 (E_RNA) where: Base-Base interactions energy: -299.660 where: short stacking energy: -158.371 Base-Backbone interact. energy: -3.343 local terms energy: -169.352139 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -426.339588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.339588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.339588 (E_RNA) where: Base-Base interactions energy: -259.408 where: short stacking energy: -126.990 Base-Backbone interact. energy: -0.616 local terms energy: -166.315722 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -18.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -202.272228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.272228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.272228 (E_RNA) where: Base-Base interactions energy: -71.958 where: short stacking energy: -65.265 Base-Backbone interact. energy: -0.050 local terms energy: -130.264191 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -780.296906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.296906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.296906 (E_RNA) where: Base-Base interactions energy: -536.764 where: short stacking energy: -232.543 Base-Backbone interact. energy: -2.516 local terms energy: -241.016838 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -72.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -734.016277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.016277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.016277 (E_RNA) where: Base-Base interactions energy: -494.501 where: short stacking energy: -235.955 Base-Backbone interact. energy: 0.793 local terms energy: -240.308312 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -53.987 flat angles P-C4'-P energy: -36.214 tors. eta vs tors. theta energy: -67.261 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: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -723.379257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.379257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.379257 (E_RNA) where: Base-Base interactions energy: -509.629 where: short stacking energy: -222.487 Base-Backbone interact. energy: -2.650 local terms energy: -211.100288 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -58.823 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: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -624.559691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.559691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.559691 (E_RNA) where: Base-Base interactions energy: -414.374 where: short stacking energy: -178.405 Base-Backbone interact. energy: -2.045 local terms energy: -208.140588 where: bonds (distance) C4'-P energy: -47.913 bonds (distance) P-C4' energy: -37.821 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -47.582 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: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -578.229215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.229215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.229215 (E_RNA) where: Base-Base interactions energy: -375.945 where: short stacking energy: -187.349 Base-Backbone interact. energy: -0.365 local terms energy: -201.919588 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -54.598 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: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -506.276958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.276958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.276958 (E_RNA) where: Base-Base interactions energy: -306.357 where: short stacking energy: -152.762 Base-Backbone interact. energy: -0.851 local terms energy: -199.068734 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -47.018 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -38.782 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -483.833142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.833142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.833142 (E_RNA) where: Base-Base interactions energy: -318.916 where: short stacking energy: -143.812 Base-Backbone interact. energy: -0.677 local terms energy: -164.240489 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -467.831737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.831737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.831737 (E_RNA) where: Base-Base interactions energy: -294.269 where: short stacking energy: -149.468 Base-Backbone interact. energy: -2.838 local terms energy: -170.724965 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -414.876582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.876582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.876582 (E_RNA) where: Base-Base interactions energy: -263.537 where: short stacking energy: -125.533 Base-Backbone interact. energy: -0.460 local terms energy: -150.879852 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -25.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -197.693912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.693912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.693912 (E_RNA) where: Base-Base interactions energy: -64.460 where: short stacking energy: -51.626 Base-Backbone interact. energy: -0.333 local terms energy: -132.900804 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: 2.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -780.793953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.793953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.793953 (E_RNA) where: Base-Base interactions energy: -544.594 where: short stacking energy: -228.033 Base-Backbone interact. energy: -2.548 local terms energy: -233.652244 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -63.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -735.357545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.357545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.357545 (E_RNA) where: Base-Base interactions energy: -488.484 where: short stacking energy: -237.426 Base-Backbone interact. energy: -0.118 local terms energy: -246.755072 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -71.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -715.152249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.152249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.152249 (E_RNA) where: Base-Base interactions energy: -479.712 where: short stacking energy: -210.829 Base-Backbone interact. energy: -3.475 local terms energy: -231.965665 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -61.462 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: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -626.904887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.904887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.904887 (E_RNA) where: Base-Base interactions energy: -424.235 where: short stacking energy: -180.740 Base-Backbone interact. energy: -1.768 local terms energy: -200.901267 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -612.568872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.568872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.568872 (E_RNA) where: Base-Base interactions energy: -404.245 where: short stacking energy: -177.414 Base-Backbone interact. energy: 0.994 local terms energy: -209.318250 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -43.656 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: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -505.731140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.731140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.731140 (E_RNA) where: Base-Base interactions energy: -322.007 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.504 local terms energy: -183.219714 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -491.848471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.848471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.848471 (E_RNA) where: Base-Base interactions energy: -308.650 where: short stacking energy: -148.163 Base-Backbone interact. energy: -0.405 local terms energy: -182.793587 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -457.475529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.475529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.475529 (E_RNA) where: Base-Base interactions energy: -282.854 where: short stacking energy: -145.551 Base-Backbone interact. energy: -1.203 local terms energy: -173.418876 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -27.318 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: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -391.773808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.773808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.773808 (E_RNA) where: Base-Base interactions energy: -237.023 where: short stacking energy: -120.488 Base-Backbone interact. energy: -2.531 local terms energy: -152.219918 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -17.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -205.548403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.548403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.548403 (E_RNA) where: Base-Base interactions energy: -81.579 where: short stacking energy: -57.067 Base-Backbone interact. energy: -0.000 local terms energy: -123.968714 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: 7.767 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: 347 Temperature: 0.900000 Total energy: -780.852212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.852212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.852212 (E_RNA) where: Base-Base interactions energy: -541.429 where: short stacking energy: -225.930 Base-Backbone interact. energy: -0.528 local terms energy: -238.895995 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -64.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -708.143846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.143846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.143846 (E_RNA) where: Base-Base interactions energy: -493.582 where: short stacking energy: -216.101 Base-Backbone interact. energy: -1.155 local terms energy: -213.407020 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -61.246 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: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -712.635030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.635030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.635030 (E_RNA) where: Base-Base interactions energy: -486.927 where: short stacking energy: -239.351 Base-Backbone interact. energy: -0.437 local terms energy: -225.270720 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -68.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -620.841849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.841849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.841849 (E_RNA) where: Base-Base interactions energy: -405.661 where: short stacking energy: -180.454 Base-Backbone interact. energy: -0.278 local terms energy: -214.902127 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -563.098562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.098562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.098562 (E_RNA) where: Base-Base interactions energy: -360.320 where: short stacking energy: -156.646 Base-Backbone interact. energy: 0.750 local terms energy: -203.528635 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -34.039 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: 347 Temperature: 1.150000 Total energy: -525.729921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.729921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.729921 (E_RNA) where: Base-Base interactions energy: -317.418 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.223 local terms energy: -208.088222 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -486.519857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.519857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.519857 (E_RNA) where: Base-Base interactions energy: -288.267 where: short stacking energy: -149.860 Base-Backbone interact. energy: -1.300 local terms energy: -196.952150 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -393.229231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.229231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.229231 (E_RNA) where: Base-Base interactions energy: -213.671 where: short stacking energy: -120.957 Base-Backbone interact. energy: -0.419 local terms energy: -179.138700 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -20.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -415.011277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.011277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.011277 (E_RNA) where: Base-Base interactions energy: -244.695 where: short stacking energy: -114.444 Base-Backbone interact. energy: -0.891 local terms energy: -169.425785 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -22.958 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: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -201.658297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.658297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.658297 (E_RNA) where: Base-Base interactions energy: -65.812 where: short stacking energy: -62.984 Base-Backbone interact. energy: -0.735 local terms energy: -135.111015 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -4.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -794.894463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.894463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.894463 (E_RNA) where: Base-Base interactions energy: -546.541 where: short stacking energy: -224.244 Base-Backbone interact. energy: -0.338 local terms energy: -248.015187 where: bonds (distance) C4'-P energy: -50.765 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -65.134 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: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -704.935083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.935083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.935083 (E_RNA) where: Base-Base interactions energy: -476.294 where: short stacking energy: -222.211 Base-Backbone interact. energy: -1.567 local terms energy: -227.073927 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -62.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -717.570087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.570087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.570087 (E_RNA) where: Base-Base interactions energy: -488.184 where: short stacking energy: -230.247 Base-Backbone interact. energy: -0.075 local terms energy: -229.311907 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -68.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -655.298078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.298078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.298078 (E_RNA) where: Base-Base interactions energy: -433.236 where: short stacking energy: -201.500 Base-Backbone interact. energy: -0.292 local terms energy: -221.769588 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -60.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -589.196247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.196247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.196247 (E_RNA) where: Base-Base interactions energy: -396.174 where: short stacking energy: -168.397 Base-Backbone interact. energy: 0.301 local terms energy: -193.322911 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -506.542196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.542196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.542196 (E_RNA) where: Base-Base interactions energy: -324.175 where: short stacking energy: -158.683 Base-Backbone interact. energy: 0.711 local terms energy: -183.078359 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -42.287 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: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -460.388280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.388280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.388280 (E_RNA) where: Base-Base interactions energy: -272.805 where: short stacking energy: -135.547 Base-Backbone interact. energy: -2.544 local terms energy: -185.039371 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -424.561468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.561468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.561468 (E_RNA) where: Base-Base interactions energy: -262.553 where: short stacking energy: -127.462 Base-Backbone interact. energy: -1.175 local terms energy: -160.833812 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -393.701630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.701630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.701630 (E_RNA) where: Base-Base interactions energy: -240.204 where: short stacking energy: -101.592 Base-Backbone interact. energy: -1.777 local terms energy: -151.721264 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -10.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -211.304176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.304176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.304176 (E_RNA) where: Base-Base interactions energy: -74.288 where: short stacking energy: -67.740 Base-Backbone interact. energy: 0.294 local terms energy: -137.309760 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -2.326 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: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -792.315842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.315842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.315842 (E_RNA) where: Base-Base interactions energy: -548.497 where: short stacking energy: -228.132 Base-Backbone interact. energy: -2.082 local terms energy: -241.737083 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -55.646 flat angles P-C4'-P energy: -39.413 tors. eta vs tors. theta energy: -62.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -730.864227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.864227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.864227 (E_RNA) where: Base-Base interactions energy: -493.828 where: short stacking energy: -228.519 Base-Backbone interact. energy: 0.477 local terms energy: -237.512502 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -36.953 tors. eta vs tors. theta energy: -65.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -700.932672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.932672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.932672 (E_RNA) where: Base-Base interactions energy: -464.290 where: short stacking energy: -208.251 Base-Backbone interact. energy: -2.186 local terms energy: -234.457156 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -61.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -645.638781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.638781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.638781 (E_RNA) where: Base-Base interactions energy: -424.779 where: short stacking energy: -185.758 Base-Backbone interact. energy: -0.909 local terms energy: -219.950556 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -58.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -585.571388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.571388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.571388 (E_RNA) where: Base-Base interactions energy: -377.276 where: short stacking energy: -193.085 Base-Backbone interact. energy: -0.881 local terms energy: -207.413816 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -480.686428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.686428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.686428 (E_RNA) where: Base-Base interactions energy: -283.255 where: short stacking energy: -160.067 Base-Backbone interact. energy: -0.409 local terms energy: -197.021967 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -490.229711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.229711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.229711 (E_RNA) where: Base-Base interactions energy: -327.345 where: short stacking energy: -159.708 Base-Backbone interact. energy: -1.838 local terms energy: -161.046564 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -394.275100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.275100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.275100 (E_RNA) where: Base-Base interactions energy: -236.682 where: short stacking energy: -108.548 Base-Backbone interact. energy: -1.534 local terms energy: -156.059010 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -13.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -384.123913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.123913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.123913 (E_RNA) where: Base-Base interactions energy: -228.271 where: short stacking energy: -110.776 Base-Backbone interact. energy: -0.927 local terms energy: -154.926704 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -14.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -201.737998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.737998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.737998 (E_RNA) where: Base-Base interactions energy: -73.829 where: short stacking energy: -60.765 Base-Backbone interact. energy: 0.088 local terms energy: -127.996866 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: 1.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -798.460892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.460892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.460892 (E_RNA) where: Base-Base interactions energy: -551.800 where: short stacking energy: -235.008 Base-Backbone interact. energy: -1.996 local terms energy: -244.665141 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -39.722 tors. eta vs tors. theta energy: -65.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -712.369661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.369661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.369661 (E_RNA) where: Base-Base interactions energy: -483.222 where: short stacking energy: -226.449 Base-Backbone interact. energy: -0.024 local terms energy: -229.123140 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -65.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -695.552487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.552487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.552487 (E_RNA) where: Base-Base interactions energy: -473.459 where: short stacking energy: -214.601 Base-Backbone interact. energy: -1.718 local terms energy: -220.376322 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -60.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -635.293646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.293646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.293646 (E_RNA) where: Base-Base interactions energy: -411.323 where: short stacking energy: -185.912 Base-Backbone interact. energy: -2.231 local terms energy: -221.739213 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -59.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -551.656184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.656184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.656184 (E_RNA) where: Base-Base interactions energy: -362.902 where: short stacking energy: -163.496 Base-Backbone interact. energy: -1.815 local terms energy: -186.938901 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -471.748150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.748150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.748150 (E_RNA) where: Base-Base interactions energy: -291.978 where: short stacking energy: -140.075 Base-Backbone interact. energy: -0.939 local terms energy: -178.831403 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -536.016047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.016047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.016047 (E_RNA) where: Base-Base interactions energy: -327.640 where: short stacking energy: -173.514 Base-Backbone interact. energy: 0.731 local terms energy: -209.106952 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -53.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -404.171270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.171270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.171270 (E_RNA) where: Base-Base interactions energy: -241.803 where: short stacking energy: -131.144 Base-Backbone interact. energy: 1.410 local terms energy: -163.778529 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -26.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -374.287080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.287080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.287080 (E_RNA) where: Base-Base interactions energy: -210.251 where: short stacking energy: -110.831 Base-Backbone interact. energy: -0.129 local terms energy: -163.906832 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -15.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -202.255846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.255846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.255846 (E_RNA) where: Base-Base interactions energy: -73.812 where: short stacking energy: -71.674 Base-Backbone interact. energy: -0.203 local terms energy: -128.241184 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -1.810 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: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -776.914000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.914000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.914000 (E_RNA) where: Base-Base interactions energy: -535.981 where: short stacking energy: -216.293 Base-Backbone interact. energy: -1.396 local terms energy: -239.537095 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -58.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -737.236251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.236251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.236251 (E_RNA) where: Base-Base interactions energy: -493.744 where: short stacking energy: -226.990 Base-Backbone interact. energy: -1.855 local terms energy: -241.637719 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -69.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -695.228370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.228370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.228370 (E_RNA) where: Base-Base interactions energy: -463.671 where: short stacking energy: -207.694 Base-Backbone interact. energy: -0.871 local terms energy: -230.686362 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -61.147 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: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -628.298233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.298233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.298233 (E_RNA) where: Base-Base interactions energy: -420.988 where: short stacking energy: -184.617 Base-Backbone interact. energy: -0.379 local terms energy: -206.931431 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -38.229 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -62.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -548.977810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.977810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.977810 (E_RNA) where: Base-Base interactions energy: -360.546 where: short stacking energy: -167.979 Base-Backbone interact. energy: 0.150 local terms energy: -188.581913 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -507.318878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.318878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.318878 (E_RNA) where: Base-Base interactions energy: -325.832 where: short stacking energy: -152.457 Base-Backbone interact. energy: -2.158 local terms energy: -179.328943 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -439.877824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.877824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.877824 (E_RNA) where: Base-Base interactions energy: -258.899 where: short stacking energy: -120.420 Base-Backbone interact. energy: 1.577 local terms energy: -182.555990 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -408.092304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.092304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.092304 (E_RNA) where: Base-Base interactions energy: -243.857 where: short stacking energy: -116.597 Base-Backbone interact. energy: -1.109 local terms energy: -163.126806 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -23.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -340.292016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.292016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.292016 (E_RNA) where: Base-Base interactions energy: -204.105 where: short stacking energy: -102.851 Base-Backbone interact. energy: -0.203 local terms energy: -135.984364 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -14.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -201.320407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.320407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.320407 (E_RNA) where: Base-Base interactions energy: -78.376 where: short stacking energy: -73.386 Base-Backbone interact. energy: 0.768 local terms energy: -123.713015 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -16.675 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: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -781.746930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.746930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.746930 (E_RNA) where: Base-Base interactions energy: -542.520 where: short stacking energy: -232.581 Base-Backbone interact. energy: 0.094 local terms energy: -239.320779 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -51.859 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -58.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -722.341766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.341766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.341766 (E_RNA) where: Base-Base interactions energy: -488.450 where: short stacking energy: -223.588 Base-Backbone interact. energy: -0.121 local terms energy: -233.770825 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -66.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -702.138340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.138340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.138340 (E_RNA) where: Base-Base interactions energy: -479.197 where: short stacking energy: -207.098 Base-Backbone interact. energy: -2.489 local terms energy: -220.452942 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -58.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -655.802818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.802818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.802818 (E_RNA) where: Base-Base interactions energy: -431.822 where: short stacking energy: -219.061 Base-Backbone interact. energy: -0.578 local terms energy: -223.403350 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -63.272 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: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -570.241047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.241047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.241047 (E_RNA) where: Base-Base interactions energy: -384.134 where: short stacking energy: -176.020 Base-Backbone interact. energy: 0.159 local terms energy: -186.265631 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -500.528838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.528838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.528838 (E_RNA) where: Base-Base interactions energy: -318.793 where: short stacking energy: -152.603 Base-Backbone interact. energy: -0.779 local terms energy: -180.956933 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -446.444192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.444192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.444192 (E_RNA) where: Base-Base interactions energy: -269.382 where: short stacking energy: -126.044 Base-Backbone interact. energy: -0.199 local terms energy: -176.863073 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -30.075 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: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -382.614877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.614877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.614877 (E_RNA) where: Base-Base interactions energy: -231.785 where: short stacking energy: -122.657 Base-Backbone interact. energy: 1.483 local terms energy: -152.313072 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -24.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -338.146892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.146892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.146892 (E_RNA) where: Base-Base interactions energy: -201.300 where: short stacking energy: -98.312 Base-Backbone interact. energy: -1.189 local terms energy: -135.658139 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -0.404 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: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -212.794807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.794807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.794807 (E_RNA) where: Base-Base interactions energy: -74.074 where: short stacking energy: -69.382 Base-Backbone interact. energy: 2.638 local terms energy: -141.358993 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -11.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -787.863269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.863269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.863269 (E_RNA) where: Base-Base interactions energy: -547.272 where: short stacking energy: -229.193 Base-Backbone interact. energy: -2.335 local terms energy: -238.256266 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -66.048 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: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -723.948304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.948304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.948304 (E_RNA) where: Base-Base interactions energy: -488.939 where: short stacking energy: -207.130 Base-Backbone interact. energy: -2.005 local terms energy: -233.004428 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -60.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -695.372384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.372384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.372384 (E_RNA) where: Base-Base interactions energy: -462.017 where: short stacking energy: -216.542 Base-Backbone interact. energy: 0.229 local terms energy: -233.584653 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -60.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -642.147243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.147243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.147243 (E_RNA) where: Base-Base interactions energy: -414.929 where: short stacking energy: -192.090 Base-Backbone interact. energy: -0.152 local terms energy: -227.065853 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -60.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -539.956684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.956684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.956684 (E_RNA) where: Base-Base interactions energy: -358.352 where: short stacking energy: -165.235 Base-Backbone interact. energy: -2.164 local terms energy: -179.441002 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -29.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -499.900275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.900275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.900275 (E_RNA) where: Base-Base interactions energy: -317.778 where: short stacking energy: -167.326 Base-Backbone interact. energy: -1.200 local terms energy: -180.922308 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -483.557585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.557585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.557585 (E_RNA) where: Base-Base interactions energy: -300.337 where: short stacking energy: -146.429 Base-Backbone interact. energy: -1.367 local terms energy: -181.854169 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -341.040398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.040398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.040398 (E_RNA) where: Base-Base interactions energy: -197.603 where: short stacking energy: -103.604 Base-Backbone interact. energy: -1.606 local terms energy: -141.830706 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -18.323 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: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -369.877257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.877257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.877257 (E_RNA) where: Base-Base interactions energy: -208.933 where: short stacking energy: -115.363 Base-Backbone interact. energy: -1.493 local terms energy: -159.450480 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -12.128 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: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -222.983144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.983144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.983144 (E_RNA) where: Base-Base interactions energy: -95.388 where: short stacking energy: -69.612 Base-Backbone interact. energy: -1.665 local terms energy: -125.930572 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -775.906855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.906855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.906855 (E_RNA) where: Base-Base interactions energy: -535.566 where: short stacking energy: -229.395 Base-Backbone interact. energy: -0.528 local terms energy: -239.812590 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -63.480 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: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -697.095658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.095658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.095658 (E_RNA) where: Base-Base interactions energy: -474.056 where: short stacking energy: -216.774 Base-Backbone interact. energy: -1.593 local terms energy: -221.446679 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -56.064 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: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -688.470924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.470924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.470924 (E_RNA) where: Base-Base interactions energy: -456.634 where: short stacking energy: -215.715 Base-Backbone interact. energy: -0.360 local terms energy: -231.476594 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -60.569 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: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -646.678024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.678024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.678024 (E_RNA) where: Base-Base interactions energy: -443.460 where: short stacking energy: -202.709 Base-Backbone interact. energy: 0.855 local terms energy: -204.073901 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -514.049541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.049541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.049541 (E_RNA) where: Base-Base interactions energy: -329.734 where: short stacking energy: -169.085 Base-Backbone interact. energy: -2.324 local terms energy: -181.991918 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -523.123354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.123354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.123354 (E_RNA) where: Base-Base interactions energy: -326.319 where: short stacking energy: -145.476 Base-Backbone interact. energy: -2.717 local terms energy: -194.087772 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -494.972614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.972614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.972614 (E_RNA) where: Base-Base interactions energy: -300.596 where: short stacking energy: -172.371 Base-Backbone interact. energy: -1.899 local terms energy: -192.477283 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -34.766 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: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -348.870785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.870785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.870785 (E_RNA) where: Base-Base interactions energy: -204.551 where: short stacking energy: -105.815 Base-Backbone interact. energy: 0.005 local terms energy: -144.324899 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -13.766 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: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -353.477605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.477605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.477605 (E_RNA) where: Base-Base interactions energy: -204.719 where: short stacking energy: -109.441 Base-Backbone interact. energy: 0.731 local terms energy: -149.489907 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -32.580 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: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -196.533265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.533265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.533265 (E_RNA) where: Base-Base interactions energy: -80.750 where: short stacking energy: -62.181 Base-Backbone interact. energy: 0.014 local terms energy: -115.796907 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -11.642 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -779.303423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.303423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.303423 (E_RNA) where: Base-Base interactions energy: -532.777 where: short stacking energy: -221.036 Base-Backbone interact. energy: -0.383 local terms energy: -246.143185 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -66.951 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: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -728.862665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.862665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.862665 (E_RNA) where: Base-Base interactions energy: -485.329 where: short stacking energy: -228.380 Base-Backbone interact. energy: -1.731 local terms energy: -241.802368 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -55.195 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -65.837 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: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -694.953059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.953059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.953059 (E_RNA) where: Base-Base interactions energy: -459.394 where: short stacking energy: -218.607 Base-Backbone interact. energy: -1.056 local terms energy: -234.503054 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -67.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -627.221915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.221915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.221915 (E_RNA) where: Base-Base interactions energy: -426.264 where: short stacking energy: -189.992 Base-Backbone interact. energy: 1.325 local terms energy: -202.283519 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -54.131 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: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -532.104885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.104885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.104885 (E_RNA) where: Base-Base interactions energy: -336.702 where: short stacking energy: -182.754 Base-Backbone interact. energy: -0.332 local terms energy: -195.071216 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -508.017126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.017126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.017126 (E_RNA) where: Base-Base interactions energy: -330.419 where: short stacking energy: -172.153 Base-Backbone interact. energy: 0.161 local terms energy: -177.759433 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -490.950210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.950210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.950210 (E_RNA) where: Base-Base interactions energy: -314.258 where: short stacking energy: -161.299 Base-Backbone interact. energy: 0.933 local terms energy: -177.625280 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -385.246052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.246052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.246052 (E_RNA) where: Base-Base interactions energy: -232.304 where: short stacking energy: -112.376 Base-Backbone interact. energy: 0.248 local terms energy: -153.190719 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -10.947 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: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -332.634603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.634603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.634603 (E_RNA) where: Base-Base interactions energy: -178.270 where: short stacking energy: -90.082 Base-Backbone interact. energy: 1.326 local terms energy: -155.689783 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -9.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -257.250567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.250567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.250567 (E_RNA) where: Base-Base interactions energy: -110.183 where: short stacking energy: -78.575 Base-Backbone interact. energy: 1.500 local terms energy: -148.567793 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -3.776 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: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -788.788008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.788008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.788008 (E_RNA) where: Base-Base interactions energy: -542.887 where: short stacking energy: -240.557 Base-Backbone interact. energy: -2.617 local terms energy: -243.284280 where: bonds (distance) C4'-P energy: -50.679 bonds (distance) P-C4' energy: -48.755 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -62.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -744.720782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.720782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.720782 (E_RNA) where: Base-Base interactions energy: -498.743 where: short stacking energy: -232.804 Base-Backbone interact. energy: -2.544 local terms energy: -243.433851 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -72.124 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: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -718.495588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.495588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.495588 (E_RNA) where: Base-Base interactions energy: -481.493 where: short stacking energy: -218.993 Base-Backbone interact. energy: -0.681 local terms energy: -236.321510 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -55.266 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -64.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -662.842625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.842625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.842625 (E_RNA) where: Base-Base interactions energy: -436.652 where: short stacking energy: -209.927 Base-Backbone interact. energy: -0.566 local terms energy: -225.625191 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -51.875 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -65.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -541.887519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.887519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.887519 (E_RNA) where: Base-Base interactions energy: -324.480 where: short stacking energy: -173.642 Base-Backbone interact. energy: -1.273 local terms energy: -216.134812 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -32.442 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: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -515.066026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.066026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.066026 (E_RNA) where: Base-Base interactions energy: -334.784 where: short stacking energy: -191.133 Base-Backbone interact. energy: -0.491 local terms energy: -179.790059 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -482.131091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.131091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.131091 (E_RNA) where: Base-Base interactions energy: -296.228 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.964 local terms energy: -184.939060 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -390.285598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.285598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.285598 (E_RNA) where: Base-Base interactions energy: -225.880 where: short stacking energy: -114.467 Base-Backbone interact. energy: -0.854 local terms energy: -163.551429 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -16.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -334.222899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.222899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.222899 (E_RNA) where: Base-Base interactions energy: -212.514 where: short stacking energy: -96.204 Base-Backbone interact. energy: 0.835 local terms energy: -122.543206 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -11.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -216.816719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.816719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.816719 (E_RNA) where: Base-Base interactions energy: -74.608 where: short stacking energy: -66.413 Base-Backbone interact. energy: -0.385 local terms energy: -141.823272 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -3.509 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: 357 Temperature: 0.900000 Total energy: -770.198616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.198616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.198616 (E_RNA) where: Base-Base interactions energy: -532.383 where: short stacking energy: -238.749 Base-Backbone interact. energy: -2.000 local terms energy: -235.815408 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -65.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -755.216271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.216271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.216271 (E_RNA) where: Base-Base interactions energy: -501.221 where: short stacking energy: -245.232 Base-Backbone interact. energy: -0.699 local terms energy: -253.297047 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -39.302 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: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -694.666247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.666247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.666247 (E_RNA) where: Base-Base interactions energy: -464.686 where: short stacking energy: -197.291 Base-Backbone interact. energy: -1.682 local terms energy: -228.298155 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -41.700 tors. eta vs tors. theta energy: -54.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -639.095591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.095591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.095591 (E_RNA) where: Base-Base interactions energy: -428.571 where: short stacking energy: -209.201 Base-Backbone interact. energy: -1.178 local terms energy: -209.346664 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -58.842 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: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -526.983583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.983583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.983583 (E_RNA) where: Base-Base interactions energy: -341.695 where: short stacking energy: -169.045 Base-Backbone interact. energy: 1.101 local terms energy: -186.389630 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -544.140478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.140478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.140478 (E_RNA) where: Base-Base interactions energy: -349.248 where: short stacking energy: -177.363 Base-Backbone interact. energy: -1.632 local terms energy: -193.260217 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -37.460 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: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -480.190664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.190664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.190664 (E_RNA) where: Base-Base interactions energy: -308.442 where: short stacking energy: -155.263 Base-Backbone interact. energy: -1.254 local terms energy: -170.494266 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -435.428975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.428975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.428975 (E_RNA) where: Base-Base interactions energy: -249.743 where: short stacking energy: -133.494 Base-Backbone interact. energy: -0.255 local terms energy: -185.430937 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -27.567 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: 357 Temperature: 1.300000 Total energy: -341.718015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.718015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.718015 (E_RNA) where: Base-Base interactions energy: -190.216 where: short stacking energy: -93.023 Base-Backbone interact. energy: -0.909 local terms energy: -150.592313 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -17.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -211.821457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.821457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.821457 (E_RNA) where: Base-Base interactions energy: -85.818 where: short stacking energy: -72.329 Base-Backbone interact. energy: -1.656 local terms energy: -124.347775 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -1.655 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: 358 Temperature: 0.900000 Total energy: -768.461744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.461744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.461744 (E_RNA) where: Base-Base interactions energy: -522.080 where: short stacking energy: -223.374 Base-Backbone interact. energy: -2.703 local terms energy: -243.679371 where: bonds (distance) C4'-P energy: -50.386 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -56.159 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -63.117 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: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -729.782380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.782380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.782380 (E_RNA) where: Base-Base interactions energy: -486.597 where: short stacking energy: -233.210 Base-Backbone interact. energy: -0.137 local terms energy: -243.048811 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -73.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -651.993170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.993170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.993170 (E_RNA) where: Base-Base interactions energy: -424.748 where: short stacking energy: -199.049 Base-Backbone interact. energy: -0.681 local terms energy: -226.564125 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -63.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -671.716287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.716287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.716287 (E_RNA) where: Base-Base interactions energy: -452.126 where: short stacking energy: -187.883 Base-Backbone interact. energy: -0.968 local terms energy: -218.621718 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -54.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -583.618311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.618311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.618311 (E_RNA) where: Base-Base interactions energy: -388.867 where: short stacking energy: -194.329 Base-Backbone interact. energy: -2.324 local terms energy: -192.427173 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -505.314408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.314408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.314408 (E_RNA) where: Base-Base interactions energy: -312.382 where: short stacking energy: -167.798 Base-Backbone interact. energy: -1.009 local terms energy: -191.923206 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -482.080071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.080071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.080071 (E_RNA) where: Base-Base interactions energy: -316.465 where: short stacking energy: -168.209 Base-Backbone interact. energy: 1.962 local terms energy: -167.576792 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -31.098 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: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -431.125466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.125466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.125466 (E_RNA) where: Base-Base interactions energy: -264.313 where: short stacking energy: -125.735 Base-Backbone interact. energy: -0.322 local terms energy: -166.491059 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -325.654672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.654672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.654672 (E_RNA) where: Base-Base interactions energy: -191.912 where: short stacking energy: -94.325 Base-Backbone interact. energy: 2.003 local terms energy: -135.745924 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -7.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -217.130068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.130068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.130068 (E_RNA) where: Base-Base interactions energy: -88.629 where: short stacking energy: -86.815 Base-Backbone interact. energy: 0.783 local terms energy: -129.283678 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -9.251 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: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -772.658524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.658524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.658524 (E_RNA) where: Base-Base interactions energy: -526.420 where: short stacking energy: -237.233 Base-Backbone interact. energy: -0.507 local terms energy: -245.732476 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -64.541 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: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -737.232913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.232913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.232913 (E_RNA) where: Base-Base interactions energy: -494.296 where: short stacking energy: -227.365 Base-Backbone interact. energy: -1.152 local terms energy: -241.785608 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -64.851 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: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -671.058030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.058030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.058030 (E_RNA) where: Base-Base interactions energy: -449.165 where: short stacking energy: -204.394 Base-Backbone interact. energy: 0.760 local terms energy: -222.653641 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -51.112 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -56.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -672.605632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.605632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.605632 (E_RNA) where: Base-Base interactions energy: -448.400 where: short stacking energy: -194.813 Base-Backbone interact. energy: -0.918 local terms energy: -223.287625 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -61.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -549.954442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.954442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.954442 (E_RNA) where: Base-Base interactions energy: -354.236 where: short stacking energy: -168.636 Base-Backbone interact. energy: -0.716 local terms energy: -195.002607 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -500.962751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.962751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.962751 (E_RNA) where: Base-Base interactions energy: -302.219 where: short stacking energy: -156.784 Base-Backbone interact. energy: -0.297 local terms energy: -198.447228 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -483.293280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.293280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.293280 (E_RNA) where: Base-Base interactions energy: -303.011 where: short stacking energy: -142.242 Base-Backbone interact. energy: -0.291 local terms energy: -179.990908 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -451.445804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.445804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.445804 (E_RNA) where: Base-Base interactions energy: -273.687 where: short stacking energy: -132.468 Base-Backbone interact. energy: -2.596 local terms energy: -175.163368 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -31.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -297.815204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.815204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.815204 (E_RNA) where: Base-Base interactions energy: -152.836 where: short stacking energy: -76.702 Base-Backbone interact. energy: -0.697 local terms energy: -144.282318 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -10.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -211.687180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.687180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.687180 (E_RNA) where: Base-Base interactions energy: -95.281 where: short stacking energy: -61.938 Base-Backbone interact. energy: 3.871 local terms energy: -120.277090 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: 2.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -778.355717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.355717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.355717 (E_RNA) where: Base-Base interactions energy: -529.970 where: short stacking energy: -246.721 Base-Backbone interact. energy: -1.465 local terms energy: -246.920905 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -64.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -744.951291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.951291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.951291 (E_RNA) where: Base-Base interactions energy: -514.046 where: short stacking energy: -245.109 Base-Backbone interact. energy: -0.205 local terms energy: -230.700287 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -72.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -682.304195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.304195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.304195 (E_RNA) where: Base-Base interactions energy: -447.323 where: short stacking energy: -190.518 Base-Backbone interact. energy: -0.900 local terms energy: -234.081452 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -38.371 tors. eta vs tors. theta energy: -56.852 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: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -635.545380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.545380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.545380 (E_RNA) where: Base-Base interactions energy: -410.860 where: short stacking energy: -197.041 Base-Backbone interact. energy: 0.107 local terms energy: -224.793028 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -62.275 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: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -573.921985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.921985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.921985 (E_RNA) where: Base-Base interactions energy: -367.977 where: short stacking energy: -178.743 Base-Backbone interact. energy: -0.877 local terms energy: -205.068081 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -531.516394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.516394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.516394 (E_RNA) where: Base-Base interactions energy: -352.680 where: short stacking energy: -173.563 Base-Backbone interact. energy: -1.033 local terms energy: -177.803581 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -39.162 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: 360 Temperature: 1.200000 Total energy: -494.155748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.155748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.155748 (E_RNA) where: Base-Base interactions energy: -289.476 where: short stacking energy: -138.801 Base-Backbone interact. energy: -1.208 local terms energy: -203.471966 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -450.624885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.624885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.624885 (E_RNA) where: Base-Base interactions energy: -266.077 where: short stacking energy: -139.610 Base-Backbone interact. energy: 0.967 local terms energy: -185.514666 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -205.230032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.230032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.230032 (E_RNA) where: Base-Base interactions energy: -82.746 where: short stacking energy: -78.468 Base-Backbone interact. energy: -0.401 local terms energy: -122.083282 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -7.487 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: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -262.878224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.878224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.878224 (E_RNA) where: Base-Base interactions energy: -135.412 where: short stacking energy: -91.085 Base-Backbone interact. energy: -0.318 local terms energy: -127.148049 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -12.819 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: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -778.834751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.834751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.834751 (E_RNA) where: Base-Base interactions energy: -536.828 where: short stacking energy: -243.555 Base-Backbone interact. energy: -3.023 local terms energy: -238.984611 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -52.596 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -70.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -732.952339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.952339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.952339 (E_RNA) where: Base-Base interactions energy: -482.772 where: short stacking energy: -219.447 Base-Backbone interact. energy: -3.188 local terms energy: -246.992032 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -37.687 tors. eta vs tors. theta energy: -63.880 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: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -730.261183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.261183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.261183 (E_RNA) where: Base-Base interactions energy: -486.134 where: short stacking energy: -224.132 Base-Backbone interact. energy: -0.690 local terms energy: -243.437394 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -42.611 tors. eta vs tors. theta energy: -63.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -660.319895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.319895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.319895 (E_RNA) where: Base-Base interactions energy: -442.960 where: short stacking energy: -205.852 Base-Backbone interact. energy: -0.207 local terms energy: -217.153104 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -60.374 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: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -548.323300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.323300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.323300 (E_RNA) where: Base-Base interactions energy: -329.079 where: short stacking energy: -167.785 Base-Backbone interact. energy: 0.329 local terms energy: -219.573588 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -581.899891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.899891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.899891 (E_RNA) where: Base-Base interactions energy: -376.787 where: short stacking energy: -186.060 Base-Backbone interact. energy: -0.257 local terms energy: -204.855468 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -480.384450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.384450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.384450 (E_RNA) where: Base-Base interactions energy: -294.191 where: short stacking energy: -151.135 Base-Backbone interact. energy: -0.795 local terms energy: -185.397529 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -441.421735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.421735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.421735 (E_RNA) where: Base-Base interactions energy: -268.408 where: short stacking energy: -123.867 Base-Backbone interact. energy: -1.089 local terms energy: -171.925178 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -25.068 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: 361 Temperature: 1.300000 Total energy: -210.873725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.873725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.873725 (E_RNA) where: Base-Base interactions energy: -91.612 where: short stacking energy: -66.819 Base-Backbone interact. energy: -0.089 local terms energy: -119.172735 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -283.154947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.154947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.154947 (E_RNA) where: Base-Base interactions energy: -142.231 where: short stacking energy: -83.843 Base-Backbone interact. energy: -0.923 local terms energy: -140.000923 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -4.058 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: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -773.125414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.125414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.125414 (E_RNA) where: Base-Base interactions energy: -532.284 where: short stacking energy: -233.638 Base-Backbone interact. energy: -0.987 local terms energy: -239.854490 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -67.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -724.683227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.683227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.683227 (E_RNA) where: Base-Base interactions energy: -483.775 where: short stacking energy: -210.982 Base-Backbone interact. energy: -2.223 local terms energy: -238.685768 where: bonds (distance) C4'-P energy: -50.771 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -63.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -705.031973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.031973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.031973 (E_RNA) where: Base-Base interactions energy: -465.447 where: short stacking energy: -225.585 Base-Backbone interact. energy: -0.707 local terms energy: -238.878149 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -66.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -603.257414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.257414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.257414 (E_RNA) where: Base-Base interactions energy: -393.445 where: short stacking energy: -183.862 Base-Backbone interact. energy: -1.079 local terms energy: -208.732960 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -553.866584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.866584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.866584 (E_RNA) where: Base-Base interactions energy: -353.311 where: short stacking energy: -180.584 Base-Backbone interact. energy: 0.130 local terms energy: -200.685802 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -482.693173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.693173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.693173 (E_RNA) where: Base-Base interactions energy: -310.342 where: short stacking energy: -151.258 Base-Backbone interact. energy: -1.091 local terms energy: -171.259994 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -489.736820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.736820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.736820 (E_RNA) where: Base-Base interactions energy: -309.720 where: short stacking energy: -153.203 Base-Backbone interact. energy: -1.099 local terms energy: -178.918033 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -439.616015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.616015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.616015 (E_RNA) where: Base-Base interactions energy: -262.253 where: short stacking energy: -131.930 Base-Backbone interact. energy: -1.367 local terms energy: -175.996205 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -21.702 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: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -324.892450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.892450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.892450 (E_RNA) where: Base-Base interactions energy: -180.183 where: short stacking energy: -83.627 Base-Backbone interact. energy: -1.678 local terms energy: -143.031485 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -8.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -238.669149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.669149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.669149 (E_RNA) where: Base-Base interactions energy: -124.088 where: short stacking energy: -83.835 Base-Backbone interact. energy: -0.569 local terms energy: -114.012075 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -7.760 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: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -786.886674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.886674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.886674 (E_RNA) where: Base-Base interactions energy: -533.811 where: short stacking energy: -260.737 Base-Backbone interact. energy: -1.984 local terms energy: -251.091207 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -68.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -716.349400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.349400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.349400 (E_RNA) where: Base-Base interactions energy: -468.924 where: short stacking energy: -217.404 Base-Backbone interact. energy: -1.138 local terms energy: -246.287428 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -72.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -717.821083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.821083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.821083 (E_RNA) where: Base-Base interactions energy: -501.838 where: short stacking energy: -230.888 Base-Backbone interact. energy: 0.209 local terms energy: -216.191599 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -63.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -604.064393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.064393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.064393 (E_RNA) where: Base-Base interactions energy: -407.239 where: short stacking energy: -192.362 Base-Backbone interact. energy: -0.984 local terms energy: -195.841097 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -39.096 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: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -585.764298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.764298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.764298 (E_RNA) where: Base-Base interactions energy: -394.772 where: short stacking energy: -200.908 Base-Backbone interact. energy: -1.765 local terms energy: -189.227148 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -500.098171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.098171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.098171 (E_RNA) where: Base-Base interactions energy: -301.339 where: short stacking energy: -153.795 Base-Backbone interact. energy: -0.178 local terms energy: -198.581828 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -510.093138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.093138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.093138 (E_RNA) where: Base-Base interactions energy: -304.175 where: short stacking energy: -156.235 Base-Backbone interact. energy: 0.092 local terms energy: -206.010804 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -466.561663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.561663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.561663 (E_RNA) where: Base-Base interactions energy: -287.238 where: short stacking energy: -138.903 Base-Backbone interact. energy: -1.207 local terms energy: -178.117030 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -300.029261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.029261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.029261 (E_RNA) where: Base-Base interactions energy: -149.702 where: short stacking energy: -79.448 Base-Backbone interact. energy: 0.736 local terms energy: -151.063881 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -9.677 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: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -213.646053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.646053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.646053 (E_RNA) where: Base-Base interactions energy: -79.525 where: short stacking energy: -65.648 Base-Backbone interact. energy: 1.830 local terms energy: -135.950514 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -24.867 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: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -769.881675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.881675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.881675 (E_RNA) where: Base-Base interactions energy: -515.553 where: short stacking energy: -233.953 Base-Backbone interact. energy: -1.499 local terms energy: -252.829375 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -42.128 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: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -710.380960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.380960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.380960 (E_RNA) where: Base-Base interactions energy: -463.754 where: short stacking energy: -211.812 Base-Backbone interact. energy: -0.812 local terms energy: -245.814465 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -68.586 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: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -717.781752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.781752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.781752 (E_RNA) where: Base-Base interactions energy: -489.656 where: short stacking energy: -234.739 Base-Backbone interact. energy: -0.206 local terms energy: -227.919370 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -65.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -586.670848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.670848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.670848 (E_RNA) where: Base-Base interactions energy: -376.650 where: short stacking energy: -164.902 Base-Backbone interact. energy: -1.319 local terms energy: -208.701457 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -570.089399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.089399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.089399 (E_RNA) where: Base-Base interactions energy: -377.850 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.980 local terms energy: -191.259162 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -36.653 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: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -498.187749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.187749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.187749 (E_RNA) where: Base-Base interactions energy: -316.489 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.383 local terms energy: -181.315322 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -41.936 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: 364 Temperature: 1.200000 Total energy: -495.951268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.951268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.951268 (E_RNA) where: Base-Base interactions energy: -307.687 where: short stacking energy: -158.146 Base-Backbone interact. energy: -0.895 local terms energy: -187.369312 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -397.862362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.862362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.862362 (E_RNA) where: Base-Base interactions energy: -240.680 where: short stacking energy: -112.004 Base-Backbone interact. energy: 1.176 local terms energy: -158.358227 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -28.643 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: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -295.291451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.291451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.291451 (E_RNA) where: Base-Base interactions energy: -143.931 where: short stacking energy: -89.946 Base-Backbone interact. energy: -0.555 local terms energy: -150.805515 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -12.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -213.401347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.401347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.401347 (E_RNA) where: Base-Base interactions energy: -92.007 where: short stacking energy: -76.682 Base-Backbone interact. energy: -1.053 local terms energy: -120.341813 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -10.555 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: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -766.069515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.069515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.069515 (E_RNA) where: Base-Base interactions energy: -519.943 where: short stacking energy: -227.922 Base-Backbone interact. energy: 1.816 local terms energy: -247.942150 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -66.307 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: 365 Temperature: 0.950000 Total energy: -724.949254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.949254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.949254 (E_RNA) where: Base-Base interactions energy: -480.474 where: short stacking energy: -236.357 Base-Backbone interact. energy: -0.528 local terms energy: -243.947114 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -33.263 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: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -717.134053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.134053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.134053 (E_RNA) where: Base-Base interactions energy: -479.744 where: short stacking energy: -223.108 Base-Backbone interact. energy: -0.223 local terms energy: -237.166554 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -65.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -598.950599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.950599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.950599 (E_RNA) where: Base-Base interactions energy: -376.220 where: short stacking energy: -187.109 Base-Backbone interact. energy: -2.168 local terms energy: -220.562686 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -55.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -541.776037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.776037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.776037 (E_RNA) where: Base-Base interactions energy: -340.491 where: short stacking energy: -161.564 Base-Backbone interact. energy: -0.763 local terms energy: -200.521904 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -25.303 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: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -517.294125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.294125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.294125 (E_RNA) where: Base-Base interactions energy: -319.172 where: short stacking energy: -171.911 Base-Backbone interact. energy: 0.012 local terms energy: -198.134015 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -492.067817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.067817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.067817 (E_RNA) where: Base-Base interactions energy: -310.030 where: short stacking energy: -147.102 Base-Backbone interact. energy: -0.951 local terms energy: -181.086692 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -403.298597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.298597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.298597 (E_RNA) where: Base-Base interactions energy: -237.758 where: short stacking energy: -128.565 Base-Backbone interact. energy: -1.283 local terms energy: -164.257221 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -23.953 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: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -293.853977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.853977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.853977 (E_RNA) where: Base-Base interactions energy: -152.387 where: short stacking energy: -83.162 Base-Backbone interact. energy: -2.222 local terms energy: -139.245828 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -5.404 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: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -203.163771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.163771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.163771 (E_RNA) where: Base-Base interactions energy: -80.287 where: short stacking energy: -64.523 Base-Backbone interact. energy: 1.084 local terms energy: -123.960358 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -0.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -759.873361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.873361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.873361 (E_RNA) where: Base-Base interactions energy: -511.679 where: short stacking energy: -239.719 Base-Backbone interact. energy: -2.687 local terms energy: -245.507731 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -53.187 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -65.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -708.960355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.960355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.960355 (E_RNA) where: Base-Base interactions energy: -465.886 where: short stacking energy: -205.002 Base-Backbone interact. energy: -1.661 local terms energy: -241.413171 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -63.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -706.729051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.729051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.729051 (E_RNA) where: Base-Base interactions energy: -483.041 where: short stacking energy: -227.745 Base-Backbone interact. energy: -1.086 local terms energy: -222.602079 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -48.795 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -61.732 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: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -594.059506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.059506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.059506 (E_RNA) where: Base-Base interactions energy: -377.475 where: short stacking energy: -194.091 Base-Backbone interact. energy: -1.226 local terms energy: -215.358737 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -54.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -553.820691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.820691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.820691 (E_RNA) where: Base-Base interactions energy: -350.155 where: short stacking energy: -190.784 Base-Backbone interact. energy: 0.003 local terms energy: -203.669068 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -57.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -529.460611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.460611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.460611 (E_RNA) where: Base-Base interactions energy: -341.748 where: short stacking energy: -168.642 Base-Backbone interact. energy: -1.174 local terms energy: -186.538084 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -27.490 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: 366 Temperature: 1.200000 Total energy: -492.520481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.520481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.520481 (E_RNA) where: Base-Base interactions energy: -302.802 where: short stacking energy: -154.058 Base-Backbone interact. energy: -0.448 local terms energy: -189.271115 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -382.986544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.986544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.986544 (E_RNA) where: Base-Base interactions energy: -222.699 where: short stacking energy: -109.265 Base-Backbone interact. energy: -0.727 local terms energy: -159.560833 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -12.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -334.975585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.975585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.975585 (E_RNA) where: Base-Base interactions energy: -194.357 where: short stacking energy: -88.789 Base-Backbone interact. energy: 3.501 local terms energy: -144.119772 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -25.658 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: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -205.432588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.432588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.432588 (E_RNA) where: Base-Base interactions energy: -81.661 where: short stacking energy: -68.901 Base-Backbone interact. energy: -1.852 local terms energy: -121.919978 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: 3.712 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: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -775.956380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.956380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.956380 (E_RNA) where: Base-Base interactions energy: -529.774 where: short stacking energy: -229.440 Base-Backbone interact. energy: -0.929 local terms energy: -245.253494 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -58.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -705.089664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.089664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.089664 (E_RNA) where: Base-Base interactions energy: -455.956 where: short stacking energy: -212.334 Base-Backbone interact. energy: -0.368 local terms energy: -248.766119 where: bonds (distance) C4'-P energy: -49.955 bonds (distance) P-C4' energy: -52.290 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -59.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -702.011011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.011011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.011011 (E_RNA) where: Base-Base interactions energy: -468.555 where: short stacking energy: -203.944 Base-Backbone interact. energy: -1.517 local terms energy: -231.938801 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -66.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -593.425994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.425994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.425994 (E_RNA) where: Base-Base interactions energy: -378.186 where: short stacking energy: -182.754 Base-Backbone interact. energy: -0.265 local terms energy: -214.974993 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -548.662697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.662697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.662697 (E_RNA) where: Base-Base interactions energy: -354.531 where: short stacking energy: -175.427 Base-Backbone interact. energy: -1.573 local terms energy: -192.559580 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -537.847859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.847859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.847859 (E_RNA) where: Base-Base interactions energy: -336.275 where: short stacking energy: -148.320 Base-Backbone interact. energy: -0.207 local terms energy: -201.366198 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -48.966 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -33.373 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: 367 Temperature: 1.200000 Total energy: -485.335976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.335976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.335976 (E_RNA) where: Base-Base interactions energy: -298.719 where: short stacking energy: -157.273 Base-Backbone interact. energy: -1.261 local terms energy: -185.355688 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -35.002 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: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -360.587636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.587636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.587636 (E_RNA) where: Base-Base interactions energy: -206.789 where: short stacking energy: -107.444 Base-Backbone interact. energy: 3.929 local terms energy: -157.727754 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -17.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -382.101009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.101009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.101009 (E_RNA) where: Base-Base interactions energy: -234.270 where: short stacking energy: -130.574 Base-Backbone interact. energy: -0.215 local terms energy: -147.616413 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -15.519 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: 367 Temperature: 1.350000 Total energy: -199.720474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.720474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.720474 (E_RNA) where: Base-Base interactions energy: -69.786 where: short stacking energy: -62.179 Base-Backbone interact. energy: -0.304 local terms energy: -129.630930 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: 2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -728.862706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.862706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.862706 (E_RNA) where: Base-Base interactions energy: -492.558 where: short stacking energy: -238.420 Base-Backbone interact. energy: -1.083 local terms energy: -235.221548 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -59.335 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: 368 Temperature: 0.950000 Total energy: -729.488627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.488627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.488627 (E_RNA) where: Base-Base interactions energy: -489.851 where: short stacking energy: -218.563 Base-Backbone interact. energy: -1.934 local terms energy: -237.704318 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -43.133 tors. eta vs tors. theta energy: -58.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -700.829204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.829204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.829204 (E_RNA) where: Base-Base interactions energy: -466.848 where: short stacking energy: -214.625 Base-Backbone interact. energy: -2.540 local terms energy: -231.440967 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -63.890 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: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -583.625679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.625679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.625679 (E_RNA) where: Base-Base interactions energy: -376.603 where: short stacking energy: -190.929 Base-Backbone interact. energy: -1.917 local terms energy: -205.105273 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -49.727 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: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -562.502186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.502186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.502186 (E_RNA) where: Base-Base interactions energy: -359.472 where: short stacking energy: -177.795 Base-Backbone interact. energy: 0.572 local terms energy: -203.601973 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -523.002806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.002806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.002806 (E_RNA) where: Base-Base interactions energy: -331.384 where: short stacking energy: -177.821 Base-Backbone interact. energy: 2.547 local terms energy: -194.165429 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -47.445 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: 368 Temperature: 1.200000 Total energy: -457.655463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.655463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.655463 (E_RNA) where: Base-Base interactions energy: -263.576 where: short stacking energy: -130.198 Base-Backbone interact. energy: -0.586 local terms energy: -193.493753 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -361.891718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.891718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.891718 (E_RNA) where: Base-Base interactions energy: -208.919 where: short stacking energy: -103.763 Base-Backbone interact. energy: 3.487 local terms energy: -156.459855 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -9.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -382.029542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.029542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.029542 (E_RNA) where: Base-Base interactions energy: -233.624 where: short stacking energy: -112.876 Base-Backbone interact. energy: -1.335 local terms energy: -147.070265 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -12.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -208.128870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.128870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.128870 (E_RNA) where: Base-Base interactions energy: -79.746 where: short stacking energy: -78.083 Base-Backbone interact. energy: 0.400 local terms energy: -128.782355 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: 3.664 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: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -733.323913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.323913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.323913 (E_RNA) where: Base-Base interactions energy: -495.808 where: short stacking energy: -225.623 Base-Backbone interact. energy: -0.172 local terms energy: -237.343361 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -60.218 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: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -758.864960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.864960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.864960 (E_RNA) where: Base-Base interactions energy: -523.271 where: short stacking energy: -240.663 Base-Backbone interact. energy: -3.080 local terms energy: -232.513911 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -34.377 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: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -702.300694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.300694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.300694 (E_RNA) where: Base-Base interactions energy: -466.427 where: short stacking energy: -212.229 Base-Backbone interact. energy: -1.460 local terms energy: -234.413524 where: bonds (distance) C4'-P energy: -51.931 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -67.101 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: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -602.813563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.813563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.813563 (E_RNA) where: Base-Base interactions energy: -392.258 where: short stacking energy: -202.335 Base-Backbone interact. energy: 1.275 local terms energy: -211.829989 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -55.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -606.782644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.782644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.782644 (E_RNA) where: Base-Base interactions energy: -392.561 where: short stacking energy: -189.513 Base-Backbone interact. energy: -0.655 local terms energy: -213.566099 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -52.236 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: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -525.298625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.298625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.298625 (E_RNA) where: Base-Base interactions energy: -331.732 where: short stacking energy: -182.825 Base-Backbone interact. energy: -2.273 local terms energy: -191.292986 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -501.578573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.578573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.578573 (E_RNA) where: Base-Base interactions energy: -306.987 where: short stacking energy: -159.804 Base-Backbone interact. energy: -0.449 local terms energy: -194.142328 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -361.995129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.995129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.995129 (E_RNA) where: Base-Base interactions energy: -213.996 where: short stacking energy: -108.430 Base-Backbone interact. energy: 1.545 local terms energy: -149.544269 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -8.347 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: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -367.430940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.430940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.430940 (E_RNA) where: Base-Base interactions energy: -228.408 where: short stacking energy: -104.570 Base-Backbone interact. energy: 1.306 local terms energy: -140.329453 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -227.792253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.792253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.792253 (E_RNA) where: Base-Base interactions energy: -101.827 where: short stacking energy: -74.163 Base-Backbone interact. energy: -0.795 local terms energy: -125.169896 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -1.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -728.467539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.467539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.467539 (E_RNA) where: Base-Base interactions energy: -487.750 where: short stacking energy: -238.881 Base-Backbone interact. energy: -0.115 local terms energy: -240.602709 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -62.887 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: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -754.359050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.359050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.359050 (E_RNA) where: Base-Base interactions energy: -520.447 where: short stacking energy: -236.303 Base-Backbone interact. energy: -1.067 local terms energy: -232.845362 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -67.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -688.843993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.843993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.843993 (E_RNA) where: Base-Base interactions energy: -449.187 where: short stacking energy: -199.850 Base-Backbone interact. energy: -0.495 local terms energy: -239.162133 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -61.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -596.891793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.891793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.891793 (E_RNA) where: Base-Base interactions energy: -366.032 where: short stacking energy: -190.270 Base-Backbone interact. energy: 0.333 local terms energy: -231.192322 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -53.313 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: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -517.789743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.789743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.789743 (E_RNA) where: Base-Base interactions energy: -322.743 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.905 local terms energy: -194.141587 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -30.475 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: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -534.780124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.780124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.780124 (E_RNA) where: Base-Base interactions energy: -337.385 where: short stacking energy: -174.915 Base-Backbone interact. energy: -1.084 local terms energy: -196.311600 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -398.658563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.658563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.658563 (E_RNA) where: Base-Base interactions energy: -238.886 where: short stacking energy: -113.753 Base-Backbone interact. energy: 0.805 local terms energy: -160.577838 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -19.171 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: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -444.122763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.122763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.122763 (E_RNA) where: Base-Base interactions energy: -265.179 where: short stacking energy: -121.599 Base-Backbone interact. energy: -0.460 local terms energy: -178.483521 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -30.026 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: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -346.323878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.323878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.323878 (E_RNA) where: Base-Base interactions energy: -195.205 where: short stacking energy: -105.627 Base-Backbone interact. energy: -2.453 local terms energy: -148.665638 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -20.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -208.130259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.130259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.130259 (E_RNA) where: Base-Base interactions energy: -78.272 where: short stacking energy: -54.737 Base-Backbone interact. energy: 5.124 local terms energy: -134.982135 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: 8.470 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: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -727.531817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.531817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.531817 (E_RNA) where: Base-Base interactions energy: -477.567 where: short stacking energy: -243.358 Base-Backbone interact. energy: -0.516 local terms energy: -249.449223 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -66.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -755.201223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.201223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.201223 (E_RNA) where: Base-Base interactions energy: -516.138 where: short stacking energy: -231.402 Base-Backbone interact. energy: -1.230 local terms energy: -237.833628 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -62.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -697.283733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.283733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.283733 (E_RNA) where: Base-Base interactions energy: -470.003 where: short stacking energy: -213.166 Base-Backbone interact. energy: -1.038 local terms energy: -226.243200 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -62.778 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: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -582.165114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.165114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.165114 (E_RNA) where: Base-Base interactions energy: -375.020 where: short stacking energy: -193.640 Base-Backbone interact. energy: -0.621 local terms energy: -206.524147 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -47.946 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: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -535.157634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.157634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.157634 (E_RNA) where: Base-Base interactions energy: -323.624 where: short stacking energy: -188.052 Base-Backbone interact. energy: -0.241 local terms energy: -211.292022 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -55.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -505.281511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.281511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.281511 (E_RNA) where: Base-Base interactions energy: -304.182 where: short stacking energy: -137.668 Base-Backbone interact. energy: -0.558 local terms energy: -200.541575 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -394.235460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.235460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.235460 (E_RNA) where: Base-Base interactions energy: -242.154 where: short stacking energy: -128.609 Base-Backbone interact. energy: -0.207 local terms energy: -151.874769 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -19.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -446.619318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.619318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.619318 (E_RNA) where: Base-Base interactions energy: -277.421 where: short stacking energy: -150.074 Base-Backbone interact. energy: -0.345 local terms energy: -168.853738 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -393.317082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.317082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.317082 (E_RNA) where: Base-Base interactions energy: -231.068 where: short stacking energy: -123.220 Base-Backbone interact. energy: -0.160 local terms energy: -162.088822 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -18.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -215.911853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.911853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.911853 (E_RNA) where: Base-Base interactions energy: -80.648 where: short stacking energy: -72.715 Base-Backbone interact. energy: -0.015 local terms energy: -135.248871 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -19.720 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: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -767.561160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.561160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.561160 (E_RNA) where: Base-Base interactions energy: -521.064 where: short stacking energy: -238.741 Base-Backbone interact. energy: -0.938 local terms energy: -245.558836 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -67.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -716.300054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.300054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.300054 (E_RNA) where: Base-Base interactions energy: -490.852 where: short stacking energy: -227.053 Base-Backbone interact. energy: -1.820 local terms energy: -223.628697 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -57.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -715.228098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.228098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.228098 (E_RNA) where: Base-Base interactions energy: -476.040 where: short stacking energy: -210.135 Base-Backbone interact. energy: -1.798 local terms energy: -237.390112 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -50.880 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -68.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -572.331647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.331647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.331647 (E_RNA) where: Base-Base interactions energy: -360.807 where: short stacking energy: -184.235 Base-Backbone interact. energy: 0.229 local terms energy: -211.753332 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -50.272 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: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -549.091748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.091748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.091748 (E_RNA) where: Base-Base interactions energy: -352.136 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.960 local terms energy: -195.995951 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -521.934529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.934529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.934529 (E_RNA) where: Base-Base interactions energy: -328.297 where: short stacking energy: -170.490 Base-Backbone interact. energy: -0.473 local terms energy: -193.165056 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -513.999326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.999326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.999326 (E_RNA) where: Base-Base interactions energy: -316.765 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.257 local terms energy: -196.977781 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -39.352 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: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -408.265063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.265063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.265063 (E_RNA) where: Base-Base interactions energy: -239.954 where: short stacking energy: -124.124 Base-Backbone interact. energy: 0.518 local terms energy: -168.829251 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -27.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -403.355026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.355026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.355026 (E_RNA) where: Base-Base interactions energy: -237.937 where: short stacking energy: -119.708 Base-Backbone interact. energy: 1.180 local terms energy: -166.598344 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -20.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -201.526128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.526128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.526128 (E_RNA) where: Base-Base interactions energy: -72.305 where: short stacking energy: -67.301 Base-Backbone interact. energy: 0.208 local terms energy: -129.429687 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -0.821 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: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -769.511967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.511967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.511967 (E_RNA) where: Base-Base interactions energy: -519.747 where: short stacking energy: -238.114 Base-Backbone interact. energy: -1.753 local terms energy: -248.011127 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -70.064 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: 373 Temperature: 0.950000 Total energy: -713.542350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.542350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.542350 (E_RNA) where: Base-Base interactions energy: -488.544 where: short stacking energy: -213.405 Base-Backbone interact. energy: -2.072 local terms energy: -222.926414 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -55.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -701.622132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.622132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.622132 (E_RNA) where: Base-Base interactions energy: -470.372 where: short stacking energy: -203.698 Base-Backbone interact. energy: -0.494 local terms energy: -230.755764 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -57.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -555.540220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.540220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.540220 (E_RNA) where: Base-Base interactions energy: -356.373 where: short stacking energy: -180.753 Base-Backbone interact. energy: 0.427 local terms energy: -199.593836 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -555.028337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.028337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.028337 (E_RNA) where: Base-Base interactions energy: -365.806 where: short stacking energy: -178.122 Base-Backbone interact. energy: -0.271 local terms energy: -188.951448 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -518.268424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.268424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.268424 (E_RNA) where: Base-Base interactions energy: -315.075 where: short stacking energy: -151.975 Base-Backbone interact. energy: -1.386 local terms energy: -201.807706 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -452.903382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.903382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.903382 (E_RNA) where: Base-Base interactions energy: -278.483 where: short stacking energy: -133.607 Base-Backbone interact. energy: -1.219 local terms energy: -173.201382 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -390.827594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.827594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.827594 (E_RNA) where: Base-Base interactions energy: -250.572 where: short stacking energy: -139.075 Base-Backbone interact. energy: -1.508 local terms energy: -138.747245 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -328.505874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.505874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.505874 (E_RNA) where: Base-Base interactions energy: -183.530 where: short stacking energy: -87.950 Base-Backbone interact. energy: -0.260 local terms energy: -144.715539 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -16.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -228.415575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.415575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.415575 (E_RNA) where: Base-Base interactions energy: -94.581 where: short stacking energy: -61.500 Base-Backbone interact. energy: -0.293 local terms energy: -133.541455 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: 0.055 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: 374 Temperature: 0.900000 Total energy: -754.982335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.982335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.982335 (E_RNA) where: Base-Base interactions energy: -517.654 where: short stacking energy: -232.851 Base-Backbone interact. energy: 0.176 local terms energy: -237.504399 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -61.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -699.753313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.753313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.753313 (E_RNA) where: Base-Base interactions energy: -473.060 where: short stacking energy: -206.177 Base-Backbone interact. energy: 1.027 local terms energy: -227.720564 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -55.260 flat angles P-C4'-P energy: -29.921 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: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -691.233884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.233884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.233884 (E_RNA) where: Base-Base interactions energy: -468.203 where: short stacking energy: -199.667 Base-Backbone interact. energy: -0.779 local terms energy: -222.251779 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -582.684782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.684782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.684782 (E_RNA) where: Base-Base interactions energy: -392.066 where: short stacking energy: -189.336 Base-Backbone interact. energy: -0.725 local terms energy: -189.893915 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -40.404 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: 374 Temperature: 1.100000 Total energy: -538.985530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.985530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.985530 (E_RNA) where: Base-Base interactions energy: -340.996 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.548 local terms energy: -197.441292 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -517.155428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.155428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.155428 (E_RNA) where: Base-Base interactions energy: -316.836 where: short stacking energy: -164.088 Base-Backbone interact. energy: 0.002 local terms energy: -200.320890 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -421.462231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.462231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.462231 (E_RNA) where: Base-Base interactions energy: -262.054 where: short stacking energy: -131.813 Base-Backbone interact. energy: -0.553 local terms energy: -158.855527 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -24.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -437.483543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.483543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.483543 (E_RNA) where: Base-Base interactions energy: -274.981 where: short stacking energy: -131.235 Base-Backbone interact. energy: -0.288 local terms energy: -162.215185 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -23.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -383.679417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.679417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.679417 (E_RNA) where: Base-Base interactions energy: -226.410 where: short stacking energy: -109.857 Base-Backbone interact. energy: -1.977 local terms energy: -155.291560 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -198.003961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.003961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.003961 (E_RNA) where: Base-Base interactions energy: -80.908 where: short stacking energy: -51.613 Base-Backbone interact. energy: -0.863 local terms energy: -116.232852 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: 6.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -786.589507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.589507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.589507 (E_RNA) where: Base-Base interactions energy: -544.132 where: short stacking energy: -237.809 Base-Backbone interact. energy: -0.854 local terms energy: -241.603223 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -37.021 tors. eta vs tors. theta energy: -66.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -720.346196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.346196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.346196 (E_RNA) where: Base-Base interactions energy: -493.816 where: short stacking energy: -236.144 Base-Backbone interact. energy: -1.882 local terms energy: -224.648061 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -69.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -703.502818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.502818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.502818 (E_RNA) where: Base-Base interactions energy: -477.336 where: short stacking energy: -194.529 Base-Backbone interact. energy: -1.417 local terms energy: -224.749090 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -59.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -591.181429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.181429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.181429 (E_RNA) where: Base-Base interactions energy: -374.997 where: short stacking energy: -178.374 Base-Backbone interact. energy: -0.374 local terms energy: -215.810291 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -54.440 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: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -551.604315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.604315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.604315 (E_RNA) where: Base-Base interactions energy: -375.047 where: short stacking energy: -155.116 Base-Backbone interact. energy: -1.384 local terms energy: -175.173463 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -508.431323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.431323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.431323 (E_RNA) where: Base-Base interactions energy: -310.021 where: short stacking energy: -155.346 Base-Backbone interact. energy: -1.460 local terms energy: -196.950958 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -451.922598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.922598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.922598 (E_RNA) where: Base-Base interactions energy: -284.718 where: short stacking energy: -144.273 Base-Backbone interact. energy: -0.476 local terms energy: -166.728725 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -31.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -414.905265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.905265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.905265 (E_RNA) where: Base-Base interactions energy: -245.189 where: short stacking energy: -126.686 Base-Backbone interact. energy: -1.451 local terms energy: -168.265472 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -365.774789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.774789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.774789 (E_RNA) where: Base-Base interactions energy: -214.311 where: short stacking energy: -114.263 Base-Backbone interact. energy: -0.805 local terms energy: -150.658912 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -14.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -208.852694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.852694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.852694 (E_RNA) where: Base-Base interactions energy: -104.671 where: short stacking energy: -89.561 Base-Backbone interact. energy: 1.573 local terms energy: -105.755327 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -2.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -794.887789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.887789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.887789 (E_RNA) where: Base-Base interactions energy: -553.553 where: short stacking energy: -231.407 Base-Backbone interact. energy: -2.200 local terms energy: -239.134370 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -53.026 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -68.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -709.350969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.350969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.350969 (E_RNA) where: Base-Base interactions energy: -477.229 where: short stacking energy: -229.272 Base-Backbone interact. energy: -0.422 local terms energy: -231.700224 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -64.267 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: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -683.659262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.659262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.659262 (E_RNA) where: Base-Base interactions energy: -475.165 where: short stacking energy: -200.277 Base-Backbone interact. energy: -1.655 local terms energy: -206.838986 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -57.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -573.655941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.655941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.655941 (E_RNA) where: Base-Base interactions energy: -379.817 where: short stacking energy: -154.620 Base-Backbone interact. energy: -1.201 local terms energy: -192.638119 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -37.911 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: 376 Temperature: 1.100000 Total energy: -547.750231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.750231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.750231 (E_RNA) where: Base-Base interactions energy: -328.880 where: short stacking energy: -180.262 Base-Backbone interact. energy: -1.243 local terms energy: -217.626489 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -520.029170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.029170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.029170 (E_RNA) where: Base-Base interactions energy: -357.417 where: short stacking energy: -177.096 Base-Backbone interact. energy: 0.660 local terms energy: -163.272334 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -461.502101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.502101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.502101 (E_RNA) where: Base-Base interactions energy: -281.025 where: short stacking energy: -137.604 Base-Backbone interact. energy: -0.840 local terms energy: -179.637198 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -404.501379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.501379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.501379 (E_RNA) where: Base-Base interactions energy: -251.846 where: short stacking energy: -102.562 Base-Backbone interact. energy: -2.205 local terms energy: -150.450999 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -20.382 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: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -368.180821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.180821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.180821 (E_RNA) where: Base-Base interactions energy: -207.967 where: short stacking energy: -117.919 Base-Backbone interact. energy: -0.992 local terms energy: -159.221926 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -17.556 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: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -202.342626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.342626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.342626 (E_RNA) where: Base-Base interactions energy: -80.484 where: short stacking energy: -64.185 Base-Backbone interact. energy: -0.607 local terms energy: -121.251093 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -0.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -790.625507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.625507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.625507 (E_RNA) where: Base-Base interactions energy: -543.144 where: short stacking energy: -223.019 Base-Backbone interact. energy: -3.670 local terms energy: -243.811546 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -65.107 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: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -712.621260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.621260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.621260 (E_RNA) where: Base-Base interactions energy: -475.736 where: short stacking energy: -231.535 Base-Backbone interact. energy: -1.772 local terms energy: -235.113420 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -59.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -680.948867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.948867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.948867 (E_RNA) where: Base-Base interactions energy: -464.011 where: short stacking energy: -194.470 Base-Backbone interact. energy: -0.258 local terms energy: -216.680378 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -54.809 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: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -574.877775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.877775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.877775 (E_RNA) where: Base-Base interactions energy: -370.226 where: short stacking energy: -190.881 Base-Backbone interact. energy: -1.036 local terms energy: -203.616041 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -542.386745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.386745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.386745 (E_RNA) where: Base-Base interactions energy: -325.906 where: short stacking energy: -176.319 Base-Backbone interact. energy: -0.253 local terms energy: -216.227669 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -47.962 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: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -517.133329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.133329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.133329 (E_RNA) where: Base-Base interactions energy: -329.071 where: short stacking energy: -157.548 Base-Backbone interact. energy: -0.693 local terms energy: -187.368878 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -36.443 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: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -448.539280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.539280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.539280 (E_RNA) where: Base-Base interactions energy: -285.714 where: short stacking energy: -121.402 Base-Backbone interact. energy: 1.630 local terms energy: -164.454785 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -22.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -457.944075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.944075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.944075 (E_RNA) where: Base-Base interactions energy: -286.964 where: short stacking energy: -151.520 Base-Backbone interact. energy: -0.498 local terms energy: -170.482325 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -403.511411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.511411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.511411 (E_RNA) where: Base-Base interactions energy: -241.314 where: short stacking energy: -111.928 Base-Backbone interact. energy: -0.560 local terms energy: -161.637492 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -16.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -224.579192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.579192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.579192 (E_RNA) where: Base-Base interactions energy: -113.146 where: short stacking energy: -83.135 Base-Backbone interact. energy: 0.366 local terms energy: -111.798587 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: 0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -761.524578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.524578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.524578 (E_RNA) where: Base-Base interactions energy: -529.423 where: short stacking energy: -226.633 Base-Backbone interact. energy: -1.555 local terms energy: -230.546507 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -65.478 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: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -732.182916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.182916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.182916 (E_RNA) where: Base-Base interactions energy: -488.832 where: short stacking energy: -226.413 Base-Backbone interact. energy: -1.234 local terms energy: -242.117462 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -38.359 tors. eta vs tors. theta energy: -64.530 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: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -689.875663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.875663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.875663 (E_RNA) where: Base-Base interactions energy: -463.319 where: short stacking energy: -202.547 Base-Backbone interact. energy: -1.614 local terms energy: -224.942768 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -60.037 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: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -566.279257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.279257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.279257 (E_RNA) where: Base-Base interactions energy: -353.310 where: short stacking energy: -174.217 Base-Backbone interact. energy: -0.357 local terms energy: -212.611576 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -52.183 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: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -540.651215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.651215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.651215 (E_RNA) where: Base-Base interactions energy: -332.366 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.484 local terms energy: -207.801932 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -514.535676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.535676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.535676 (E_RNA) where: Base-Base interactions energy: -321.521 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.416 local terms energy: -192.598667 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -470.193229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.193229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.193229 (E_RNA) where: Base-Base interactions energy: -297.259 where: short stacking energy: -142.642 Base-Backbone interact. energy: 0.887 local terms energy: -173.820968 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -423.264402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.264402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.264402 (E_RNA) where: Base-Base interactions energy: -267.105 where: short stacking energy: -127.335 Base-Backbone interact. energy: -1.866 local terms energy: -154.293668 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -18.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -381.192135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.192135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.192135 (E_RNA) where: Base-Base interactions energy: -221.237 where: short stacking energy: -114.082 Base-Backbone interact. energy: -0.323 local terms energy: -159.632494 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -22.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -196.274822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.274822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.274822 (E_RNA) where: Base-Base interactions energy: -69.887 where: short stacking energy: -63.794 Base-Backbone interact. energy: -0.384 local terms energy: -126.003617 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: 4.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -778.174697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.174697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.174697 (E_RNA) where: Base-Base interactions energy: -531.544 where: short stacking energy: -245.711 Base-Backbone interact. energy: -2.092 local terms energy: -244.538717 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -64.692 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: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -726.547193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.547193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.547193 (E_RNA) where: Base-Base interactions energy: -484.333 where: short stacking energy: -237.654 Base-Backbone interact. energy: -0.551 local terms energy: -241.662731 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -36.192 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: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -700.175422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.175422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.175422 (E_RNA) where: Base-Base interactions energy: -470.892 where: short stacking energy: -198.171 Base-Backbone interact. energy: -2.278 local terms energy: -227.006035 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -58.506 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: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -557.867537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.867537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.867537 (E_RNA) where: Base-Base interactions energy: -368.259 where: short stacking energy: -187.482 Base-Backbone interact. energy: 2.639 local terms energy: -192.246831 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -538.795451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.795451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.795451 (E_RNA) where: Base-Base interactions energy: -356.676 where: short stacking energy: -175.222 Base-Backbone interact. energy: -0.203 local terms energy: -181.915766 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -511.451720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.451720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.451720 (E_RNA) where: Base-Base interactions energy: -319.699 where: short stacking energy: -160.387 Base-Backbone interact. energy: -1.438 local terms energy: -190.314656 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -36.626 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: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -513.492067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.492067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.492067 (E_RNA) where: Base-Base interactions energy: -329.459 where: short stacking energy: -161.066 Base-Backbone interact. energy: -0.814 local terms energy: -183.219498 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -435.373564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.373564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.373564 (E_RNA) where: Base-Base interactions energy: -274.113 where: short stacking energy: -123.012 Base-Backbone interact. energy: -1.932 local terms energy: -159.328173 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -392.425769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.425769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.425769 (E_RNA) where: Base-Base interactions energy: -235.801 where: short stacking energy: -121.981 Base-Backbone interact. energy: -1.913 local terms energy: -154.711850 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -14.947 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: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -218.104420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.104420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.104420 (E_RNA) where: Base-Base interactions energy: -72.491 where: short stacking energy: -60.897 Base-Backbone interact. energy: -0.331 local terms energy: -145.281590 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -767.752495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.752495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.752495 (E_RNA) where: Base-Base interactions energy: -522.139 where: short stacking energy: -239.060 Base-Backbone interact. energy: -3.219 local terms energy: -242.394982 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -63.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -712.303658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.303658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.303658 (E_RNA) where: Base-Base interactions energy: -481.759 where: short stacking energy: -229.740 Base-Backbone interact. energy: -0.444 local terms energy: -230.100102 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -55.515 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -61.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -690.656034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.656034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.656034 (E_RNA) where: Base-Base interactions energy: -456.590 where: short stacking energy: -195.453 Base-Backbone interact. energy: -2.013 local terms energy: -232.053008 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -52.594 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -60.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -549.289006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.289006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.289006 (E_RNA) where: Base-Base interactions energy: -342.767 where: short stacking energy: -172.239 Base-Backbone interact. energy: -0.102 local terms energy: -206.419842 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -520.533317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.533317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.533317 (E_RNA) where: Base-Base interactions energy: -333.424 where: short stacking energy: -168.615 Base-Backbone interact. energy: -1.827 local terms energy: -185.281893 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -42.401 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: 380 Temperature: 1.150000 Total energy: -536.252359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.252359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.252359 (E_RNA) where: Base-Base interactions energy: -329.127 where: short stacking energy: -170.587 Base-Backbone interact. energy: -1.731 local terms energy: -205.394435 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -44.090 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: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -459.507351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.507351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.507351 (E_RNA) where: Base-Base interactions energy: -285.929 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.545 local terms energy: -173.033653 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -33.205 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: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -450.524989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.524989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.524989 (E_RNA) where: Base-Base interactions energy: -268.964 where: short stacking energy: -124.449 Base-Backbone interact. energy: 0.367 local terms energy: -181.928630 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -32.353 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: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -417.154469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.154469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.154469 (E_RNA) where: Base-Base interactions energy: -251.828 where: short stacking energy: -128.217 Base-Backbone interact. energy: -0.888 local terms energy: -164.438587 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -202.168493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.168493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.168493 (E_RNA) where: Base-Base interactions energy: -61.586 where: short stacking energy: -50.445 Base-Backbone interact. energy: -1.044 local terms energy: -139.538052 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: 6.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -778.967658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.967658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.967658 (E_RNA) where: Base-Base interactions energy: -535.330 where: short stacking energy: -245.424 Base-Backbone interact. energy: -1.908 local terms energy: -241.730486 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -53.503 flat angles P-C4'-P energy: -40.684 tors. eta vs tors. theta energy: -63.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -696.529677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.529677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.529677 (E_RNA) where: Base-Base interactions energy: -462.404 where: short stacking energy: -217.446 Base-Backbone interact. energy: -0.525 local terms energy: -233.601044 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -59.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -697.082829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.082829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.082829 (E_RNA) where: Base-Base interactions energy: -477.175 where: short stacking energy: -211.706 Base-Backbone interact. energy: -2.866 local terms energy: -217.041235 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -60.445 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: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -546.292070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.292070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.292070 (E_RNA) where: Base-Base interactions energy: -332.655 where: short stacking energy: -173.925 Base-Backbone interact. energy: -0.438 local terms energy: -213.198907 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -527.635903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.635903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.635903 (E_RNA) where: Base-Base interactions energy: -355.080 where: short stacking energy: -168.640 Base-Backbone interact. energy: 2.264 local terms energy: -174.820086 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -540.362629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.362629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.362629 (E_RNA) where: Base-Base interactions energy: -343.010 where: short stacking energy: -170.990 Base-Backbone interact. energy: -0.402 local terms energy: -196.950281 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -44.458 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: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -444.945260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.945260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.945260 (E_RNA) where: Base-Base interactions energy: -295.360 where: short stacking energy: -135.454 Base-Backbone interact. energy: -2.107 local terms energy: -147.477870 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -431.232100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.232100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.232100 (E_RNA) where: Base-Base interactions energy: -257.805 where: short stacking energy: -137.988 Base-Backbone interact. energy: -1.121 local terms energy: -172.306811 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -384.187563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.187563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.187563 (E_RNA) where: Base-Base interactions energy: -216.237 where: short stacking energy: -110.802 Base-Backbone interact. energy: -0.357 local terms energy: -167.593410 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -267.239157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.239157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.239157 (E_RNA) where: Base-Base interactions energy: -131.238 where: short stacking energy: -77.370 Base-Backbone interact. energy: 0.135 local terms energy: -136.136024 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: 4.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -784.989641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.989641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.989641 (E_RNA) where: Base-Base interactions energy: -544.219 where: short stacking energy: -238.417 Base-Backbone interact. energy: 0.912 local terms energy: -241.682797 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -64.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -737.736303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.736303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.736303 (E_RNA) where: Base-Base interactions energy: -494.803 where: short stacking energy: -218.211 Base-Backbone interact. energy: -0.247 local terms energy: -242.687096 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -61.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -689.923355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.923355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.923355 (E_RNA) where: Base-Base interactions energy: -475.755 where: short stacking energy: -210.366 Base-Backbone interact. energy: -1.806 local terms energy: -212.362502 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -55.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -543.430213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.430213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.430213 (E_RNA) where: Base-Base interactions energy: -344.866 where: short stacking energy: -178.162 Base-Backbone interact. energy: -0.689 local terms energy: -197.875534 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -529.811928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.811928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.811928 (E_RNA) where: Base-Base interactions energy: -346.430 where: short stacking energy: -149.510 Base-Backbone interact. energy: -0.617 local terms energy: -182.764916 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -31.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -542.678971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.678971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.678971 (E_RNA) where: Base-Base interactions energy: -347.819 where: short stacking energy: -184.790 Base-Backbone interact. energy: -0.411 local terms energy: -194.448730 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -478.081334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.081334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.081334 (E_RNA) where: Base-Base interactions energy: -306.851 where: short stacking energy: -142.109 Base-Backbone interact. energy: -1.066 local terms energy: -170.164784 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -26.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -450.232186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.232186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.232186 (E_RNA) where: Base-Base interactions energy: -298.692 where: short stacking energy: -142.674 Base-Backbone interact. energy: -0.542 local terms energy: -150.998399 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -34.959 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: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -392.646105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.646105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.646105 (E_RNA) where: Base-Base interactions energy: -235.921 where: short stacking energy: -120.270 Base-Backbone interact. energy: -2.115 local terms energy: -154.610101 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -14.527 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: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -284.804059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.804059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.804059 (E_RNA) where: Base-Base interactions energy: -152.461 where: short stacking energy: -92.453 Base-Backbone interact. energy: -1.001 local terms energy: -131.341308 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -775.959905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.959905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.959905 (E_RNA) where: Base-Base interactions energy: -533.544 where: short stacking energy: -232.340 Base-Backbone interact. energy: -1.680 local terms energy: -240.735931 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -53.573 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -61.847 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: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -722.497929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.497929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.497929 (E_RNA) where: Base-Base interactions energy: -487.850 where: short stacking energy: -223.033 Base-Backbone interact. energy: -0.636 local terms energy: -234.012287 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -53.273 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -60.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -676.599048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.599048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.599048 (E_RNA) where: Base-Base interactions energy: -444.268 where: short stacking energy: -199.924 Base-Backbone interact. energy: -3.447 local terms energy: -228.883604 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -59.515 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: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -552.143830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.143830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.143830 (E_RNA) where: Base-Base interactions energy: -361.283 where: short stacking energy: -171.685 Base-Backbone interact. energy: -0.492 local terms energy: -190.368708 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -528.548257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.548257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.548257 (E_RNA) where: Base-Base interactions energy: -322.658 where: short stacking energy: -162.902 Base-Backbone interact. energy: -1.115 local terms energy: -204.775283 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -32.719 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: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -517.017639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.017639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.017639 (E_RNA) where: Base-Base interactions energy: -325.200 where: short stacking energy: -158.518 Base-Backbone interact. energy: -1.303 local terms energy: -190.515143 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -47.046 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: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -480.045357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.045357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.045357 (E_RNA) where: Base-Base interactions energy: -307.911 where: short stacking energy: -151.459 Base-Backbone interact. energy: 1.409 local terms energy: -173.543134 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -33.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -447.428636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.428636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.428636 (E_RNA) where: Base-Base interactions energy: -282.802 where: short stacking energy: -146.142 Base-Backbone interact. energy: -1.411 local terms energy: -163.215659 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -403.464347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.464347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.464347 (E_RNA) where: Base-Base interactions energy: -263.189 where: short stacking energy: -128.664 Base-Backbone interact. energy: -1.075 local terms energy: -139.200214 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -14.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -276.935314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.935314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.935314 (E_RNA) where: Base-Base interactions energy: -137.664 where: short stacking energy: -84.512 Base-Backbone interact. energy: -0.289 local terms energy: -138.983062 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -12.861 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: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -780.448690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.448690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.448690 (E_RNA) where: Base-Base interactions energy: -536.260 where: short stacking energy: -234.523 Base-Backbone interact. energy: -3.176 local terms energy: -241.012663 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -68.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -720.111326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.111326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.111326 (E_RNA) where: Base-Base interactions energy: -487.838 where: short stacking energy: -229.133 Base-Backbone interact. energy: -0.303 local terms energy: -231.969782 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -59.267 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: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -695.904172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.904172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.904172 (E_RNA) where: Base-Base interactions energy: -454.414 where: short stacking energy: -211.093 Base-Backbone interact. energy: -2.735 local terms energy: -238.754774 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -37.021 tors. eta vs tors. theta energy: -65.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -559.227365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.227365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.227365 (E_RNA) where: Base-Base interactions energy: -356.258 where: short stacking energy: -167.107 Base-Backbone interact. energy: -1.280 local terms energy: -201.689462 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -45.299 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: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -558.329251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.329251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.329251 (E_RNA) where: Base-Base interactions energy: -362.717 where: short stacking energy: -166.834 Base-Backbone interact. energy: -1.635 local terms energy: -193.976959 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -550.726602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.726602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.726602 (E_RNA) where: Base-Base interactions energy: -344.302 where: short stacking energy: -177.586 Base-Backbone interact. energy: -1.783 local terms energy: -204.641786 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -465.531814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.531814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.531814 (E_RNA) where: Base-Base interactions energy: -298.833 where: short stacking energy: -140.767 Base-Backbone interact. energy: -0.843 local terms energy: -165.856220 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -414.658255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.658255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.658255 (E_RNA) where: Base-Base interactions energy: -259.776 where: short stacking energy: -122.573 Base-Backbone interact. energy: 0.471 local terms energy: -155.352809 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -13.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -378.931324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.931324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.931324 (E_RNA) where: Base-Base interactions energy: -216.587 where: short stacking energy: -101.554 Base-Backbone interact. energy: -2.767 local terms energy: -159.577049 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -12.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -283.220936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.220936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.220936 (E_RNA) where: Base-Base interactions energy: -156.192 where: short stacking energy: -84.390 Base-Backbone interact. energy: -0.700 local terms energy: -126.328635 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: 3.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -789.114255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.114255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.114255 (E_RNA) where: Base-Base interactions energy: -538.487 where: short stacking energy: -242.866 Base-Backbone interact. energy: -2.807 local terms energy: -247.819462 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -40.278 tors. eta vs tors. theta energy: -69.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -702.860899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.860899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.860899 (E_RNA) where: Base-Base interactions energy: -478.076 where: short stacking energy: -230.406 Base-Backbone interact. energy: 0.835 local terms energy: -225.619738 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -56.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -700.287161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.287161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.287161 (E_RNA) where: Base-Base interactions energy: -473.353 where: short stacking energy: -197.068 Base-Backbone interact. energy: -1.363 local terms energy: -225.571021 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -61.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -555.028270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.028270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.028270 (E_RNA) where: Base-Base interactions energy: -346.354 where: short stacking energy: -167.213 Base-Backbone interact. energy: 0.083 local terms energy: -208.757940 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -47.284 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -562.432400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.432400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.432400 (E_RNA) where: Base-Base interactions energy: -352.240 where: short stacking energy: -171.975 Base-Backbone interact. energy: 0.522 local terms energy: -210.714449 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -41.625 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: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -550.657449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.657449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.657449 (E_RNA) where: Base-Base interactions energy: -341.091 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.591 local terms energy: -208.975212 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -47.495 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: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -473.246084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.246084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.246084 (E_RNA) where: Base-Base interactions energy: -291.410 where: short stacking energy: -142.000 Base-Backbone interact. energy: 0.283 local terms energy: -182.119653 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -446.050409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.050409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.050409 (E_RNA) where: Base-Base interactions energy: -275.231 where: short stacking energy: -129.250 Base-Backbone interact. energy: -0.881 local terms energy: -169.937605 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -30.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -424.372207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.372207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.372207 (E_RNA) where: Base-Base interactions energy: -254.393 where: short stacking energy: -116.961 Base-Backbone interact. energy: -2.113 local terms energy: -167.865936 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -289.199914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.199914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.199914 (E_RNA) where: Base-Base interactions energy: -144.735 where: short stacking energy: -89.728 Base-Backbone interact. energy: -0.938 local terms energy: -143.527110 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -10.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -772.461607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.461607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.461607 (E_RNA) where: Base-Base interactions energy: -528.655 where: short stacking energy: -249.095 Base-Backbone interact. energy: -3.195 local terms energy: -240.611405 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -66.969 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: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -727.583250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.583250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.583250 (E_RNA) where: Base-Base interactions energy: -482.157 where: short stacking energy: -236.340 Base-Backbone interact. energy: -0.544 local terms energy: -244.882116 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -63.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -697.093439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.093439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.093439 (E_RNA) where: Base-Base interactions energy: -453.476 where: short stacking energy: -216.606 Base-Backbone interact. energy: -2.002 local terms energy: -241.615524 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -36.089 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: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -540.255104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.255104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.255104 (E_RNA) where: Base-Base interactions energy: -323.980 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.391 local terms energy: -215.883936 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -597.212930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.212930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.212930 (E_RNA) where: Base-Base interactions energy: -385.031 where: short stacking energy: -187.559 Base-Backbone interact. energy: -1.899 local terms energy: -210.282465 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -56.356 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: 386 Temperature: 1.150000 Total energy: -515.794250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.794250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.794250 (E_RNA) where: Base-Base interactions energy: -320.203 where: short stacking energy: -141.992 Base-Backbone interact. energy: 0.371 local terms energy: -195.961691 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -35.443 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: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -447.351196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.351196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.351196 (E_RNA) where: Base-Base interactions energy: -271.563 where: short stacking energy: -138.591 Base-Backbone interact. energy: -0.103 local terms energy: -175.686080 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -425.672093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.672093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.672093 (E_RNA) where: Base-Base interactions energy: -278.079 where: short stacking energy: -140.140 Base-Backbone interact. energy: -1.263 local terms energy: -146.330466 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -432.448024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.448024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.448024 (E_RNA) where: Base-Base interactions energy: -276.451 where: short stacking energy: -122.214 Base-Backbone interact. energy: -0.143 local terms energy: -155.854657 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -25.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -287.053420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.053420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.053420 (E_RNA) where: Base-Base interactions energy: -143.382 where: short stacking energy: -82.555 Base-Backbone interact. energy: 0.102 local terms energy: -143.773982 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -9.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -761.645903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.645903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.645903 (E_RNA) where: Base-Base interactions energy: -522.969 where: short stacking energy: -242.814 Base-Backbone interact. energy: -1.924 local terms energy: -236.752299 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -54.630 flat angles P-C4'-P energy: -35.999 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: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -733.696965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.696965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.696965 (E_RNA) where: Base-Base interactions energy: -487.276 where: short stacking energy: -229.629 Base-Backbone interact. energy: 0.283 local terms energy: -246.704091 where: bonds (distance) C4'-P energy: -50.019 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -37.480 tors. eta vs tors. theta energy: -59.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -708.431903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.431903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.431903 (E_RNA) where: Base-Base interactions energy: -477.040 where: short stacking energy: -211.602 Base-Backbone interact. energy: -1.257 local terms energy: -230.134937 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -64.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -583.341644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.341644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.341644 (E_RNA) where: Base-Base interactions energy: -390.402 where: short stacking energy: -194.293 Base-Backbone interact. energy: 2.849 local terms energy: -195.788557 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -516.052920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.052920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.052920 (E_RNA) where: Base-Base interactions energy: -326.865 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.507 local terms energy: -188.680706 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -528.209690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.209690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.209690 (E_RNA) where: Base-Base interactions energy: -335.854 where: short stacking energy: -155.630 Base-Backbone interact. energy: -1.540 local terms energy: -190.816121 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -31.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -445.563267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.563267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.563267 (E_RNA) where: Base-Base interactions energy: -286.167 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.497 local terms energy: -158.899287 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -445.528806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.528806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.528806 (E_RNA) where: Base-Base interactions energy: -272.195 where: short stacking energy: -133.847 Base-Backbone interact. energy: 2.319 local terms energy: -175.652852 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -19.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -394.794645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.794645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.794645 (E_RNA) where: Base-Base interactions energy: -244.950 where: short stacking energy: -101.401 Base-Backbone interact. energy: 0.346 local terms energy: -150.190462 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -6.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -279.851950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.851950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.851950 (E_RNA) where: Base-Base interactions energy: -132.079 where: short stacking energy: -74.917 Base-Backbone interact. energy: -0.357 local terms energy: -147.415567 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -27.575 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: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -775.747213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.747213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.747213 (E_RNA) where: Base-Base interactions energy: -526.955 where: short stacking energy: -230.066 Base-Backbone interact. energy: -3.592 local terms energy: -245.200498 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -67.164 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: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -731.941427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.941427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.941427 (E_RNA) where: Base-Base interactions energy: -495.396 where: short stacking energy: -248.931 Base-Backbone interact. energy: -0.813 local terms energy: -235.733057 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -68.559 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: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -710.314231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.314231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.314231 (E_RNA) where: Base-Base interactions energy: -483.873 where: short stacking energy: -194.211 Base-Backbone interact. energy: -0.470 local terms energy: -225.970284 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -60.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -598.518035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.518035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.518035 (E_RNA) where: Base-Base interactions energy: -401.512 where: short stacking energy: -190.116 Base-Backbone interact. energy: -1.587 local terms energy: -195.418988 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -571.835285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.835285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.835285 (E_RNA) where: Base-Base interactions energy: -370.768 where: short stacking energy: -174.193 Base-Backbone interact. energy: -0.749 local terms energy: -200.318088 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -522.002726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.002726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.002726 (E_RNA) where: Base-Base interactions energy: -325.820 where: short stacking energy: -165.721 Base-Backbone interact. energy: -1.515 local terms energy: -194.667285 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -47.325 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: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -479.659309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.659309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.659309 (E_RNA) where: Base-Base interactions energy: -291.618 where: short stacking energy: -139.715 Base-Backbone interact. energy: -1.104 local terms energy: -186.936684 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -443.596520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.596520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.596520 (E_RNA) where: Base-Base interactions energy: -276.683 where: short stacking energy: -141.169 Base-Backbone interact. energy: -0.689 local terms energy: -166.224420 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -300.925196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.925196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.925196 (E_RNA) where: Base-Base interactions energy: -165.402 where: short stacking energy: -106.977 Base-Backbone interact. energy: 0.834 local terms energy: -136.357645 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -7.837 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: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -349.811836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.811836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.811836 (E_RNA) where: Base-Base interactions energy: -203.407 where: short stacking energy: -102.185 Base-Backbone interact. energy: 1.575 local terms energy: -147.980369 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -10.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -780.412973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.412973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.412973 (E_RNA) where: Base-Base interactions energy: -535.262 where: short stacking energy: -234.009 Base-Backbone interact. energy: -2.424 local terms energy: -242.726642 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -71.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -728.979186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.979186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.979186 (E_RNA) where: Base-Base interactions energy: -488.682 where: short stacking energy: -222.850 Base-Backbone interact. energy: -0.749 local terms energy: -239.548296 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -66.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -702.215623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.215623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.215623 (E_RNA) where: Base-Base interactions energy: -475.011 where: short stacking energy: -195.447 Base-Backbone interact. energy: -1.081 local terms energy: -226.124230 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -56.473 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: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -592.121938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.121938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.121938 (E_RNA) where: Base-Base interactions energy: -391.183 where: short stacking energy: -187.156 Base-Backbone interact. energy: -1.321 local terms energy: -199.617555 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -585.377784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.377784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.377784 (E_RNA) where: Base-Base interactions energy: -378.460 where: short stacking energy: -182.770 Base-Backbone interact. energy: -0.139 local terms energy: -206.778465 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -58.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -505.588992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.588992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.588992 (E_RNA) where: Base-Base interactions energy: -328.339 where: short stacking energy: -148.626 Base-Backbone interact. energy: -1.858 local terms energy: -175.391616 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -36.853 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: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -521.836862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.836862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.836862 (E_RNA) where: Base-Base interactions energy: -332.365 where: short stacking energy: -158.151 Base-Backbone interact. energy: -0.411 local terms energy: -189.061767 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -451.380899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.380899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.380899 (E_RNA) where: Base-Base interactions energy: -282.335 where: short stacking energy: -145.133 Base-Backbone interact. energy: -0.360 local terms energy: -168.685534 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -31.904 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: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -272.462337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.462337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.462337 (E_RNA) where: Base-Base interactions energy: -124.801 where: short stacking energy: -91.387 Base-Backbone interact. energy: -0.636 local terms energy: -147.025775 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -9.733 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: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -351.926384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.926384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.926384 (E_RNA) where: Base-Base interactions energy: -204.329 where: short stacking energy: -92.916 Base-Backbone interact. energy: 0.287 local terms energy: -147.884332 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -4.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -741.245571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.245571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.245571 (E_RNA) where: Base-Base interactions energy: -494.262 where: short stacking energy: -242.402 Base-Backbone interact. energy: -1.022 local terms energy: -245.961184 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -69.703 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: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -756.695990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.695990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.695990 (E_RNA) where: Base-Base interactions energy: -522.659 where: short stacking energy: -229.938 Base-Backbone interact. energy: -1.579 local terms energy: -232.457760 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -67.407 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: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -680.346479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.346479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.346479 (E_RNA) where: Base-Base interactions energy: -450.256 where: short stacking energy: -203.377 Base-Backbone interact. energy: -0.024 local terms energy: -230.066160 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -65.248 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: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -554.234574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.234574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.234574 (E_RNA) where: Base-Base interactions energy: -345.078 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.180 local terms energy: -208.976328 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -34.973 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: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -592.266728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.266728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.266728 (E_RNA) where: Base-Base interactions energy: -376.950 where: short stacking energy: -185.201 Base-Backbone interact. energy: -0.918 local terms energy: -214.399427 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -55.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -533.955737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.955737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.955737 (E_RNA) where: Base-Base interactions energy: -335.876 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.754 local terms energy: -197.325687 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -39.909 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: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -513.013358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.013358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.013358 (E_RNA) where: Base-Base interactions energy: -321.357 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.692 local terms energy: -190.964055 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -455.652118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.652118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.652118 (E_RNA) where: Base-Base interactions energy: -288.020 where: short stacking energy: -140.323 Base-Backbone interact. energy: -1.550 local terms energy: -166.081677 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -30.807 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: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -381.010617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.010617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.010617 (E_RNA) where: Base-Base interactions energy: -237.316 where: short stacking energy: -118.900 Base-Backbone interact. energy: -0.603 local terms energy: -143.091532 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -17.360 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: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -246.970878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.970878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.970878 (E_RNA) where: Base-Base interactions energy: -130.632 where: short stacking energy: -82.306 Base-Backbone interact. energy: -1.601 local terms energy: -114.737849 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: 0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -737.419953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.419953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.419953 (E_RNA) where: Base-Base interactions energy: -500.649 where: short stacking energy: -229.636 Base-Backbone interact. energy: 1.633 local terms energy: -238.404616 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -63.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -747.535540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.535540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.535540 (E_RNA) where: Base-Base interactions energy: -527.501 where: short stacking energy: -229.303 Base-Backbone interact. energy: -1.473 local terms energy: -218.561856 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -60.705 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: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -688.348408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.348408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.348408 (E_RNA) where: Base-Base interactions energy: -470.112 where: short stacking energy: -217.068 Base-Backbone interact. energy: -1.673 local terms energy: -216.563888 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -63.952 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: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -585.802642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.802642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.802642 (E_RNA) where: Base-Base interactions energy: -376.891 where: short stacking energy: -185.606 Base-Backbone interact. energy: 0.850 local terms energy: -209.761264 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -555.111289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.111289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.111289 (E_RNA) where: Base-Base interactions energy: -364.917 where: short stacking energy: -171.314 Base-Backbone interact. energy: -0.637 local terms energy: -189.557450 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -504.212904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.212904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.212904 (E_RNA) where: Base-Base interactions energy: -324.449 where: short stacking energy: -148.377 Base-Backbone interact. energy: -0.508 local terms energy: -179.255754 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -553.846411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.846411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.846411 (E_RNA) where: Base-Base interactions energy: -387.785 where: short stacking energy: -177.448 Base-Backbone interact. energy: -0.978 local terms energy: -165.084230 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -467.992379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.992379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.992379 (E_RNA) where: Base-Base interactions energy: -285.232 where: short stacking energy: -139.410 Base-Backbone interact. energy: -0.207 local terms energy: -182.553946 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -25.808 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: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -393.426064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.426064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.426064 (E_RNA) where: Base-Base interactions energy: -231.682 where: short stacking energy: -120.509 Base-Backbone interact. energy: -0.458 local terms energy: -161.285913 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -18.739 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: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -266.627894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.627894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.627894 (E_RNA) where: Base-Base interactions energy: -132.931 where: short stacking energy: -74.404 Base-Backbone interact. energy: 1.911 local terms energy: -135.607340 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -4.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -759.728551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.728551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.728551 (E_RNA) where: Base-Base interactions energy: -524.845 where: short stacking energy: -238.474 Base-Backbone interact. energy: -1.729 local terms energy: -233.154042 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -48.433 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -66.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -747.136702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.136702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.136702 (E_RNA) where: Base-Base interactions energy: -508.185 where: short stacking energy: -247.697 Base-Backbone interact. energy: -0.670 local terms energy: -238.281954 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -56.909 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -64.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -691.207675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.207675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.207675 (E_RNA) where: Base-Base interactions energy: -456.755 where: short stacking energy: -185.152 Base-Backbone interact. energy: -2.719 local terms energy: -231.733933 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -61.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -601.599572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.599572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.599572 (E_RNA) where: Base-Base interactions energy: -386.524 where: short stacking energy: -199.632 Base-Backbone interact. energy: 0.102 local terms energy: -215.177381 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -55.211 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: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -538.284762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.284762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.284762 (E_RNA) where: Base-Base interactions energy: -329.450 where: short stacking energy: -157.904 Base-Backbone interact. energy: -0.972 local terms energy: -207.862625 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -536.851610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.851610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.851610 (E_RNA) where: Base-Base interactions energy: -333.332 where: short stacking energy: -152.474 Base-Backbone interact. energy: -2.774 local terms energy: -200.744759 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -571.492650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.492650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.492650 (E_RNA) where: Base-Base interactions energy: -387.571 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.494 local terms energy: -183.427889 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -454.319384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.319384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.319384 (E_RNA) where: Base-Base interactions energy: -279.084 where: short stacking energy: -138.936 Base-Backbone interact. energy: -0.367 local terms energy: -174.868086 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -29.542 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: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -277.054382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.054382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.054382 (E_RNA) where: Base-Base interactions energy: -140.703 where: short stacking energy: -67.210 Base-Backbone interact. energy: -0.779 local terms energy: -135.572254 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: 11.723 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: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -362.786335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.786335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.786335 (E_RNA) where: Base-Base interactions energy: -218.070 where: short stacking energy: -108.651 Base-Backbone interact. energy: 0.628 local terms energy: -145.344475 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -8.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -779.700740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.700740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.700740 (E_RNA) where: Base-Base interactions energy: -527.565 where: short stacking energy: -236.729 Base-Backbone interact. energy: -2.087 local terms energy: -250.048720 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -57.228 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -70.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -740.358500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.358500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.358500 (E_RNA) where: Base-Base interactions energy: -512.739 where: short stacking energy: -224.328 Base-Backbone interact. energy: -0.551 local terms energy: -227.068902 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -58.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -682.445500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.445500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.445500 (E_RNA) where: Base-Base interactions energy: -448.720 where: short stacking energy: -209.577 Base-Backbone interact. energy: 0.677 local terms energy: -234.402860 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -62.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -588.104256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.104256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.104256 (E_RNA) where: Base-Base interactions energy: -384.280 where: short stacking energy: -200.127 Base-Backbone interact. energy: -0.464 local terms energy: -203.360146 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -54.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -530.749903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.749903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.749903 (E_RNA) where: Base-Base interactions energy: -346.905 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.310 local terms energy: -183.534402 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -32.301 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: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -567.944460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.944460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.944460 (E_RNA) where: Base-Base interactions energy: -358.444 where: short stacking energy: -163.606 Base-Backbone interact. energy: 1.777 local terms energy: -211.277689 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -541.929455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.929455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.929455 (E_RNA) where: Base-Base interactions energy: -344.081 where: short stacking energy: -175.012 Base-Backbone interact. energy: -0.653 local terms energy: -197.195686 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -477.438727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.438727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.438727 (E_RNA) where: Base-Base interactions energy: -304.204 where: short stacking energy: -153.473 Base-Backbone interact. energy: -0.213 local terms energy: -173.022212 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -288.694179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.694179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.694179 (E_RNA) where: Base-Base interactions energy: -151.295 where: short stacking energy: -88.491 Base-Backbone interact. energy: -2.845 local terms energy: -134.554471 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -1.429 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: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -367.536468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.536468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.536468 (E_RNA) where: Base-Base interactions energy: -211.156 where: short stacking energy: -108.802 Base-Backbone interact. energy: 1.639 local terms energy: -158.019302 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -15.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -769.450974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.450974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.450974 (E_RNA) where: Base-Base interactions energy: -540.537 where: short stacking energy: -243.161 Base-Backbone interact. energy: 4.490 local terms energy: -233.404005 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -67.590 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: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -740.769508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.769508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.769508 (E_RNA) where: Base-Base interactions energy: -506.459 where: short stacking energy: -219.599 Base-Backbone interact. energy: -1.656 local terms energy: -232.654229 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -59.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -717.578593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.578593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.578593 (E_RNA) where: Base-Base interactions energy: -498.103 where: short stacking energy: -208.666 Base-Backbone interact. energy: -1.579 local terms energy: -217.897066 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -28.210 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: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -605.903988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.903988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.903988 (E_RNA) where: Base-Base interactions energy: -392.450 where: short stacking energy: -180.390 Base-Backbone interact. energy: -0.507 local terms energy: -212.947031 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -50.954 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: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -610.173321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.173321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.173321 (E_RNA) where: Base-Base interactions energy: -405.658 where: short stacking energy: -204.021 Base-Backbone interact. energy: -1.250 local terms energy: -203.265110 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -51.716 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: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -495.963316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.963316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.963316 (E_RNA) where: Base-Base interactions energy: -321.261 where: short stacking energy: -155.790 Base-Backbone interact. energy: -1.822 local terms energy: -172.880147 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -22.376 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: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -531.743412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.743412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.743412 (E_RNA) where: Base-Base interactions energy: -333.887 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.280 local terms energy: -197.576834 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -478.523460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.523460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.523460 (E_RNA) where: Base-Base interactions energy: -312.032 where: short stacking energy: -156.781 Base-Backbone interact. energy: -0.040 local terms energy: -166.450838 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -360.136124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.136124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.136124 (E_RNA) where: Base-Base interactions energy: -204.346 where: short stacking energy: -96.512 Base-Backbone interact. energy: -3.022 local terms energy: -152.768136 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -9.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -279.411831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.411831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.411831 (E_RNA) where: Base-Base interactions energy: -138.002 where: short stacking energy: -84.178 Base-Backbone interact. energy: -0.058 local terms energy: -141.351966 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -6.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -758.750488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.750488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.750488 (E_RNA) where: Base-Base interactions energy: -539.826 where: short stacking energy: -245.551 Base-Backbone interact. energy: 0.896 local terms energy: -219.819940 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -62.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -732.943696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.943696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.943696 (E_RNA) where: Base-Base interactions energy: -508.297 where: short stacking energy: -212.367 Base-Backbone interact. energy: -1.906 local terms energy: -222.741169 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -56.903 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: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -696.336716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.336716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.336716 (E_RNA) where: Base-Base interactions energy: -474.378 where: short stacking energy: -229.599 Base-Backbone interact. energy: -0.677 local terms energy: -221.281409 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -59.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -623.940590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.940590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.940590 (E_RNA) where: Base-Base interactions energy: -412.436 where: short stacking energy: -190.861 Base-Backbone interact. energy: -1.841 local terms energy: -209.663171 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -596.406548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.406548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.406548 (E_RNA) where: Base-Base interactions energy: -376.969 where: short stacking energy: -180.740 Base-Backbone interact. energy: -2.618 local terms energy: -216.819383 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -550.980229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.980229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.980229 (E_RNA) where: Base-Base interactions energy: -363.451 where: short stacking energy: -162.232 Base-Backbone interact. energy: -1.146 local terms energy: -186.383745 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -476.313284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.313284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.313284 (E_RNA) where: Base-Base interactions energy: -303.928 where: short stacking energy: -140.485 Base-Backbone interact. energy: -1.325 local terms energy: -171.060088 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -472.236343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.236343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.236343 (E_RNA) where: Base-Base interactions energy: -287.809 where: short stacking energy: -134.082 Base-Backbone interact. energy: -1.204 local terms energy: -183.223000 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -34.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -376.727653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.727653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.727653 (E_RNA) where: Base-Base interactions energy: -236.856 where: short stacking energy: -132.196 Base-Backbone interact. energy: 6.632 local terms energy: -146.503319 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -13.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -306.809887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.809887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.809887 (E_RNA) where: Base-Base interactions energy: -155.152 where: short stacking energy: -95.415 Base-Backbone interact. energy: -0.281 local terms energy: -151.377448 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -14.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -762.423351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.423351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.423351 (E_RNA) where: Base-Base interactions energy: -519.025 where: short stacking energy: -239.208 Base-Backbone interact. energy: -0.733 local terms energy: -242.664774 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -39.090 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: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -755.723303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.723303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.723303 (E_RNA) where: Base-Base interactions energy: -502.841 where: short stacking energy: -225.516 Base-Backbone interact. energy: -2.023 local terms energy: -250.859074 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -62.721 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: 396 Temperature: 1.000000 Total energy: -696.968055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.968055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.968055 (E_RNA) where: Base-Base interactions energy: -463.321 where: short stacking energy: -231.346 Base-Backbone interact. energy: -2.992 local terms energy: -230.655115 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -36.262 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: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -628.700612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.700612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.700612 (E_RNA) where: Base-Base interactions energy: -416.514 where: short stacking energy: -205.598 Base-Backbone interact. energy: -0.407 local terms energy: -211.779562 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -57.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -608.114128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.114128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.114128 (E_RNA) where: Base-Base interactions energy: -385.694 where: short stacking energy: -200.587 Base-Backbone interact. energy: -0.402 local terms energy: -222.017415 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -59.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -561.300687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.300687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.300687 (E_RNA) where: Base-Base interactions energy: -365.494 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.643 local terms energy: -195.163983 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -498.873708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.873708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.873708 (E_RNA) where: Base-Base interactions energy: -313.268 where: short stacking energy: -170.252 Base-Backbone interact. energy: 0.947 local terms energy: -186.552660 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -472.223316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.223316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.223316 (E_RNA) where: Base-Base interactions energy: -283.758 where: short stacking energy: -135.913 Base-Backbone interact. energy: 0.611 local terms energy: -189.075738 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -375.781418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.781418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.781418 (E_RNA) where: Base-Base interactions energy: -218.486 where: short stacking energy: -111.484 Base-Backbone interact. energy: -0.533 local terms energy: -156.762065 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -12.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -267.609215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.609215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.609215 (E_RNA) where: Base-Base interactions energy: -115.421 where: short stacking energy: -65.735 Base-Backbone interact. energy: 0.036 local terms energy: -152.224272 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -9.251 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: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -754.808641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.808641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.808641 (E_RNA) where: Base-Base interactions energy: -508.405 where: short stacking energy: -244.525 Base-Backbone interact. energy: -1.098 local terms energy: -245.305762 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -56.805 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -71.611 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: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -753.584546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.584546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.584546 (E_RNA) where: Base-Base interactions energy: -509.260 where: short stacking energy: -231.625 Base-Backbone interact. energy: -0.826 local terms energy: -243.497978 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -64.666 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: 397 Temperature: 1.000000 Total energy: -695.556492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.556492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.556492 (E_RNA) where: Base-Base interactions energy: -461.092 where: short stacking energy: -208.178 Base-Backbone interact. energy: -2.236 local terms energy: -232.228316 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -59.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -628.706717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.706717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.706717 (E_RNA) where: Base-Base interactions energy: -409.798 where: short stacking energy: -204.829 Base-Backbone interact. energy: -0.816 local terms energy: -218.093494 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -57.608 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: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -578.622343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.622343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.622343 (E_RNA) where: Base-Base interactions energy: -373.782 where: short stacking energy: -189.423 Base-Backbone interact. energy: -0.807 local terms energy: -204.034026 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -563.501171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.501171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.501171 (E_RNA) where: Base-Base interactions energy: -356.307 where: short stacking energy: -160.941 Base-Backbone interact. energy: -0.865 local terms energy: -206.328876 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -469.354588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.354588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.354588 (E_RNA) where: Base-Base interactions energy: -309.350 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.558 local terms energy: -159.445652 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -42.673 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: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -466.751138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.751138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.751138 (E_RNA) where: Base-Base interactions energy: -297.692 where: short stacking energy: -134.514 Base-Backbone interact. energy: -2.036 local terms energy: -167.023061 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -24.891 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: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -326.127582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.127582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.127582 (E_RNA) where: Base-Base interactions energy: -200.755 where: short stacking energy: -97.480 Base-Backbone interact. energy: 2.602 local terms energy: -127.974062 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -3.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -211.151913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.151913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.151913 (E_RNA) where: Base-Base interactions energy: -82.276 where: short stacking energy: -65.678 Base-Backbone interact. energy: 1.451 local terms energy: -130.326485 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: 1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -744.126489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.126489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.126489 (E_RNA) where: Base-Base interactions energy: -523.824 where: short stacking energy: -215.626 Base-Backbone interact. energy: -0.752 local terms energy: -219.550273 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -745.540323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.540323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.540323 (E_RNA) where: Base-Base interactions energy: -502.247 where: short stacking energy: -226.262 Base-Backbone interact. energy: -3.767 local terms energy: -239.526148 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -53.515 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -66.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -685.322070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.322070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.322070 (E_RNA) where: Base-Base interactions energy: -460.755 where: short stacking energy: -205.063 Base-Backbone interact. energy: -4.746 local terms energy: -219.821195 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -36.987 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: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -611.472410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.472410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.472410 (E_RNA) where: Base-Base interactions energy: -407.410 where: short stacking energy: -182.159 Base-Backbone interact. energy: -0.315 local terms energy: -203.747645 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -39.176 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: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -566.122749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.122749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.122749 (E_RNA) where: Base-Base interactions energy: -370.920 where: short stacking energy: -185.674 Base-Backbone interact. energy: -1.068 local terms energy: -194.135088 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -45.601 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: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -548.886747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.886747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.886747 (E_RNA) where: Base-Base interactions energy: -355.908 where: short stacking energy: -169.667 Base-Backbone interact. energy: -1.551 local terms energy: -191.427471 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -28.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -479.945671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.945671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.945671 (E_RNA) where: Base-Base interactions energy: -290.650 where: short stacking energy: -144.428 Base-Backbone interact. energy: 0.045 local terms energy: -189.341230 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -497.165674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.165674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.165674 (E_RNA) where: Base-Base interactions energy: -337.855 where: short stacking energy: -163.462 Base-Backbone interact. energy: -1.116 local terms energy: -158.194629 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -34.224 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: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -304.812995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.812995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.812995 (E_RNA) where: Base-Base interactions energy: -165.776 where: short stacking energy: -89.181 Base-Backbone interact. energy: 3.055 local terms energy: -142.091348 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -8.744 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: 398 Temperature: 1.350000 Total energy: -196.877905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.877905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.877905 (E_RNA) where: Base-Base interactions energy: -56.010 where: short stacking energy: -53.271 Base-Backbone interact. energy: 0.347 local terms energy: -141.214528 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: 3.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -753.387490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.387490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.387490 (E_RNA) where: Base-Base interactions energy: -516.457 where: short stacking energy: -234.250 Base-Backbone interact. energy: -1.527 local terms energy: -235.403051 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -64.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -708.451417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.451417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.451417 (E_RNA) where: Base-Base interactions energy: -469.937 where: short stacking energy: -216.640 Base-Backbone interact. energy: -2.056 local terms energy: -236.458965 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -35.629 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: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -714.402625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.402625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.402625 (E_RNA) where: Base-Base interactions energy: -475.735 where: short stacking energy: -218.094 Base-Backbone interact. energy: -0.517 local terms energy: -238.150599 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -65.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -630.454520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.454520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.454520 (E_RNA) where: Base-Base interactions energy: -407.929 where: short stacking energy: -194.328 Base-Backbone interact. energy: -0.485 local terms energy: -222.040265 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -59.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -572.826433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.826433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.826433 (E_RNA) where: Base-Base interactions energy: -385.516 where: short stacking energy: -185.388 Base-Backbone interact. energy: -1.195 local terms energy: -186.114566 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -534.026212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.026212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.026212 (E_RNA) where: Base-Base interactions energy: -335.654 where: short stacking energy: -152.058 Base-Backbone interact. energy: -0.266 local terms energy: -198.105708 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -36.721 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: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -504.685348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.685348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.685348 (E_RNA) where: Base-Base interactions energy: -312.219 where: short stacking energy: -153.638 Base-Backbone interact. energy: 0.336 local terms energy: -192.802462 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -40.123 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: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -456.262134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.262134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.262134 (E_RNA) where: Base-Base interactions energy: -296.089 where: short stacking energy: -141.241 Base-Backbone interact. energy: 3.237 local terms energy: -163.409921 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -26.061 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: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -312.839606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.839606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.839606 (E_RNA) where: Base-Base interactions energy: -181.752 where: short stacking energy: -89.702 Base-Backbone interact. energy: -1.051 local terms energy: -130.036223 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -6.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -214.112026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.112026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.112026 (E_RNA) where: Base-Base interactions energy: -85.498 where: short stacking energy: -72.781 Base-Backbone interact. energy: -0.773 local terms energy: -127.841260 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: 5.096 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: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -776.624006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.624006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.624006 (E_RNA) where: Base-Base interactions energy: -518.383 where: short stacking energy: -234.454 Base-Backbone interact. energy: -0.761 local terms energy: -257.479707 where: bonds (distance) C4'-P energy: -51.004 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -66.805 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: 400 Temperature: 0.950000 Total energy: -710.463759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.463759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.463759 (E_RNA) where: Base-Base interactions energy: -478.410 where: short stacking energy: -206.402 Base-Backbone interact. energy: -1.233 local terms energy: -230.820379 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -61.463 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: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -737.344456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.344456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.344456 (E_RNA) where: Base-Base interactions energy: -478.991 where: short stacking energy: -239.314 Base-Backbone interact. energy: -1.325 local terms energy: -257.028733 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -55.800 flat angles P-C4'-P energy: -38.776 tors. eta vs tors. theta energy: -71.599 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: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -657.032391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.032391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.032391 (E_RNA) where: Base-Base interactions energy: -434.889 where: short stacking energy: -213.307 Base-Backbone interact. energy: -0.683 local terms energy: -221.460724 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -64.994 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: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -590.402891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.402891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.402891 (E_RNA) where: Base-Base interactions energy: -381.383 where: short stacking energy: -178.693 Base-Backbone interact. energy: -0.982 local terms energy: -208.037329 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -550.502942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.502942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.502942 (E_RNA) where: Base-Base interactions energy: -357.626 where: short stacking energy: -161.021 Base-Backbone interact. energy: -0.916 local terms energy: -191.960940 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -50.302 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: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -473.777319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.777319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.777319 (E_RNA) where: Base-Base interactions energy: -303.853 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.152 local terms energy: -169.772148 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -498.581118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.581118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.581118 (E_RNA) where: Base-Base interactions energy: -314.972 where: short stacking energy: -146.445 Base-Backbone interact. energy: -1.035 local terms energy: -182.574178 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -352.895425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.895425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.895425 (E_RNA) where: Base-Base interactions energy: -194.843 where: short stacking energy: -109.267 Base-Backbone interact. energy: 1.106 local terms energy: -159.158188 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -213.105957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.105957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.105957 (E_RNA) where: Base-Base interactions energy: -77.282 where: short stacking energy: -74.385 Base-Backbone interact. energy: 0.010 local terms energy: -135.834611 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: 0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -767.960389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.960389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.960389 (E_RNA) where: Base-Base interactions energy: -536.923 where: short stacking energy: -218.227 Base-Backbone interact. energy: -1.558 local terms energy: -229.479487 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -39.590 tors. eta vs tors. theta energy: -62.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -731.072275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.072275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.072275 (E_RNA) where: Base-Base interactions energy: -484.387 where: short stacking energy: -219.968 Base-Backbone interact. energy: -0.584 local terms energy: -246.100557 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -37.522 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: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -693.925668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.925668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.925668 (E_RNA) where: Base-Base interactions energy: -461.185 where: short stacking energy: -215.264 Base-Backbone interact. energy: -1.912 local terms energy: -230.828181 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -65.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -633.826349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.826349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.826349 (E_RNA) where: Base-Base interactions energy: -422.923 where: short stacking energy: -191.247 Base-Backbone interact. energy: -0.953 local terms energy: -209.949883 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -52.016 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -52.024 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: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -597.625735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.625735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.625735 (E_RNA) where: Base-Base interactions energy: -389.926 where: short stacking energy: -187.092 Base-Backbone interact. energy: -1.183 local terms energy: -206.516781 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -560.039269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.039269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.039269 (E_RNA) where: Base-Base interactions energy: -356.302 where: short stacking energy: -169.994 Base-Backbone interact. energy: -1.221 local terms energy: -202.516984 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -482.740926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.740926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.740926 (E_RNA) where: Base-Base interactions energy: -310.849 where: short stacking energy: -153.351 Base-Backbone interact. energy: 1.088 local terms energy: -172.979676 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -20.850 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: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -471.119868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.119868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.119868 (E_RNA) where: Base-Base interactions energy: -283.899 where: short stacking energy: -138.054 Base-Backbone interact. energy: -0.313 local terms energy: -186.907797 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -29.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -306.842276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.842276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.842276 (E_RNA) where: Base-Base interactions energy: -156.327 where: short stacking energy: -97.254 Base-Backbone interact. energy: -0.585 local terms energy: -149.929796 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -9.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -206.568117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.568117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.568117 (E_RNA) where: Base-Base interactions energy: -81.073 where: short stacking energy: -57.080 Base-Backbone interact. energy: -1.358 local terms energy: -124.137683 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: 8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -772.967515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.967515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.967515 (E_RNA) where: Base-Base interactions energy: -538.277 where: short stacking energy: -239.607 Base-Backbone interact. energy: -0.564 local terms energy: -234.126092 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -67.780 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: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -734.226655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.226655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.226655 (E_RNA) where: Base-Base interactions energy: -498.587 where: short stacking energy: -226.306 Base-Backbone interact. energy: -0.128 local terms energy: -235.511997 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -66.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -690.964482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.964482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.964482 (E_RNA) where: Base-Base interactions energy: -449.498 where: short stacking energy: -211.205 Base-Backbone interact. energy: -0.215 local terms energy: -241.252425 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -60.310 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: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -661.005612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.005612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.005612 (E_RNA) where: Base-Base interactions energy: -444.037 where: short stacking energy: -185.179 Base-Backbone interact. energy: -0.201 local terms energy: -216.766995 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -54.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -583.512208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.512208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.512208 (E_RNA) where: Base-Base interactions energy: -389.915 where: short stacking energy: -181.030 Base-Backbone interact. energy: -1.635 local terms energy: -191.962007 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -546.456109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.456109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.456109 (E_RNA) where: Base-Base interactions energy: -360.909 where: short stacking energy: -151.620 Base-Backbone interact. energy: -0.039 local terms energy: -185.508120 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -37.551 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: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -475.052276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.052276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.052276 (E_RNA) where: Base-Base interactions energy: -295.559 where: short stacking energy: -141.474 Base-Backbone interact. energy: 2.423 local terms energy: -181.915893 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -33.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -480.186331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.186331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.186331 (E_RNA) where: Base-Base interactions energy: -312.384 where: short stacking energy: -131.883 Base-Backbone interact. energy: -0.215 local terms energy: -167.586639 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -22.364 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: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -299.596209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.596209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.596209 (E_RNA) where: Base-Base interactions energy: -161.856 where: short stacking energy: -97.131 Base-Backbone interact. energy: -0.253 local terms energy: -137.486444 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -20.651 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: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -201.273121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.273121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.273121 (E_RNA) where: Base-Base interactions energy: -78.229 where: short stacking energy: -53.966 Base-Backbone interact. energy: 0.186 local terms energy: -123.230520 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: 8.408 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: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -779.246189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.246189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.246189 (E_RNA) where: Base-Base interactions energy: -548.125 where: short stacking energy: -253.268 Base-Backbone interact. energy: -1.876 local terms energy: -229.245607 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -65.439 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: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -747.399768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.399768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.399768 (E_RNA) where: Base-Base interactions energy: -503.557 where: short stacking energy: -237.587 Base-Backbone interact. energy: -0.800 local terms energy: -243.042786 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -65.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -680.365113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.365113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.365113 (E_RNA) where: Base-Base interactions energy: -451.064 where: short stacking energy: -199.114 Base-Backbone interact. energy: -0.934 local terms energy: -228.366636 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -63.804 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: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -658.726098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.726098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.726098 (E_RNA) where: Base-Base interactions energy: -435.721 where: short stacking energy: -204.537 Base-Backbone interact. energy: 0.110 local terms energy: -223.115197 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -57.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -622.425157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.425157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.425157 (E_RNA) where: Base-Base interactions energy: -405.518 where: short stacking energy: -182.307 Base-Backbone interact. energy: -0.852 local terms energy: -216.054687 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -550.172018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.172018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.172018 (E_RNA) where: Base-Base interactions energy: -349.714 where: short stacking energy: -171.891 Base-Backbone interact. energy: -0.469 local terms energy: -199.989530 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -52.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -483.166753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.166753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.166753 (E_RNA) where: Base-Base interactions energy: -296.516 where: short stacking energy: -148.065 Base-Backbone interact. energy: 1.004 local terms energy: -187.655534 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -460.916292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.916292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.916292 (E_RNA) where: Base-Base interactions energy: -292.390 where: short stacking energy: -118.348 Base-Backbone interact. energy: 1.195 local terms energy: -169.721909 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -18.485 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: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -325.525947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.525947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.525947 (E_RNA) where: Base-Base interactions energy: -165.989 where: short stacking energy: -86.631 Base-Backbone interact. energy: 0.942 local terms energy: -160.479678 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -7.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -220.978786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.978786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.978786 (E_RNA) where: Base-Base interactions energy: -75.731 where: short stacking energy: -72.257 Base-Backbone interact. energy: 0.658 local terms energy: -145.905138 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -7.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -775.024535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.024535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.024535 (E_RNA) where: Base-Base interactions energy: -533.864 where: short stacking energy: -228.576 Base-Backbone interact. energy: -0.403 local terms energy: -240.758314 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -48.242 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -60.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -729.344558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.344558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.344558 (E_RNA) where: Base-Base interactions energy: -492.390 where: short stacking energy: -241.624 Base-Backbone interact. energy: -0.711 local terms energy: -236.242932 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -70.466 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: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -693.237741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.237741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.237741 (E_RNA) where: Base-Base interactions energy: -464.419 where: short stacking energy: -211.187 Base-Backbone interact. energy: 1.911 local terms energy: -230.729312 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -63.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -629.446310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.446310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.446310 (E_RNA) where: Base-Base interactions energy: -411.586 where: short stacking energy: -183.879 Base-Backbone interact. energy: -1.805 local terms energy: -216.055080 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -584.074202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.074202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.074202 (E_RNA) where: Base-Base interactions energy: -360.658 where: short stacking energy: -163.904 Base-Backbone interact. energy: 0.558 local terms energy: -223.973431 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -53.255 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: 404 Temperature: 1.150000 Total energy: -611.609944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.609944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.609944 (E_RNA) where: Base-Base interactions energy: -409.096 where: short stacking energy: -187.042 Base-Backbone interact. energy: 3.211 local terms energy: -205.724863 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -475.100146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.100146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.100146 (E_RNA) where: Base-Base interactions energy: -305.352 where: short stacking energy: -149.266 Base-Backbone interact. energy: 1.670 local terms energy: -171.417930 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -27.253 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: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -457.211144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.211144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.211144 (E_RNA) where: Base-Base interactions energy: -287.673 where: short stacking energy: -111.599 Base-Backbone interact. energy: -1.408 local terms energy: -168.129799 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -15.354 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: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -320.909724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.909724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.909724 (E_RNA) where: Base-Base interactions energy: -179.929 where: short stacking energy: -106.469 Base-Backbone interact. energy: -1.795 local terms energy: -139.185191 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -12.374 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: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -214.113481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.113481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.113481 (E_RNA) where: Base-Base interactions energy: -87.059 where: short stacking energy: -79.308 Base-Backbone interact. energy: -0.418 local terms energy: -126.636030 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -4.865 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: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -761.909621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.909621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.909621 (E_RNA) where: Base-Base interactions energy: -513.713 where: short stacking energy: -221.593 Base-Backbone interact. energy: -1.659 local terms energy: -246.537849 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -65.411 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: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -736.045278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.045278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.045278 (E_RNA) where: Base-Base interactions energy: -492.616 where: short stacking energy: -249.581 Base-Backbone interact. energy: -0.230 local terms energy: -243.199090 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -66.323 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: 405 Temperature: 1.000000 Total energy: -679.132341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.132341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.132341 (E_RNA) where: Base-Base interactions energy: -457.709 where: short stacking energy: -198.039 Base-Backbone interact. energy: -0.778 local terms energy: -220.644420 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -59.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -623.993086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.993086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.993086 (E_RNA) where: Base-Base interactions energy: -409.658 where: short stacking energy: -187.917 Base-Backbone interact. energy: -0.829 local terms energy: -213.505655 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -581.794280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.794280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.794280 (E_RNA) where: Base-Base interactions energy: -372.998 where: short stacking energy: -181.727 Base-Backbone interact. energy: -0.939 local terms energy: -207.857902 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -604.690599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.690599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.690599 (E_RNA) where: Base-Base interactions energy: -413.254 where: short stacking energy: -180.131 Base-Backbone interact. energy: 2.319 local terms energy: -193.755172 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -486.566454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.566454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.566454 (E_RNA) where: Base-Base interactions energy: -307.800 where: short stacking energy: -154.527 Base-Backbone interact. energy: -0.342 local terms energy: -178.424536 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -486.384577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.384577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.384577 (E_RNA) where: Base-Base interactions energy: -298.710 where: short stacking energy: -140.337 Base-Backbone interact. energy: 2.525 local terms energy: -190.199528 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -28.619 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: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -318.802509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.802509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.802509 (E_RNA) where: Base-Base interactions energy: -184.167 where: short stacking energy: -101.522 Base-Backbone interact. energy: -1.199 local terms energy: -133.437354 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -2.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -263.768311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.768311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.768311 (E_RNA) where: Base-Base interactions energy: -133.580 where: short stacking energy: -95.582 Base-Backbone interact. energy: 4.690 local terms energy: -134.878543 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -10.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -783.074323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.074323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.074323 (E_RNA) where: Base-Base interactions energy: -533.656 where: short stacking energy: -237.424 Base-Backbone interact. energy: -0.888 local terms energy: -248.530345 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -62.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -726.590798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.590798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.590798 (E_RNA) where: Base-Base interactions energy: -488.919 where: short stacking energy: -229.116 Base-Backbone interact. energy: 0.448 local terms energy: -238.119436 where: bonds (distance) C4'-P energy: -51.738 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -65.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -660.765000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.765000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.765000 (E_RNA) where: Base-Base interactions energy: -443.026 where: short stacking energy: -219.145 Base-Backbone interact. energy: 1.167 local terms energy: -218.905470 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -57.833 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: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -634.155916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.155916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.155916 (E_RNA) where: Base-Base interactions energy: -425.715 where: short stacking energy: -192.285 Base-Backbone interact. energy: -1.501 local terms energy: -206.939745 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -53.130 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: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -654.381974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.381974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.381974 (E_RNA) where: Base-Base interactions energy: -438.652 where: short stacking energy: -201.474 Base-Backbone interact. energy: -0.420 local terms energy: -215.309859 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -52.747 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: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -583.141123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.141123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.141123 (E_RNA) where: Base-Base interactions energy: -384.037 where: short stacking energy: -179.030 Base-Backbone interact. energy: -1.293 local terms energy: -197.811430 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -507.874703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.874703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.874703 (E_RNA) where: Base-Base interactions energy: -317.383 where: short stacking energy: -134.334 Base-Backbone interact. energy: -1.685 local terms energy: -188.806913 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -47.998 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -458.893704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.893704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.893704 (E_RNA) where: Base-Base interactions energy: -293.974 where: short stacking energy: -145.768 Base-Backbone interact. energy: -1.148 local terms energy: -163.771371 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -29.035 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: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -298.763415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.763415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.763415 (E_RNA) where: Base-Base interactions energy: -174.257 where: short stacking energy: -73.177 Base-Backbone interact. energy: 0.773 local terms energy: -125.279099 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: 1.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -264.006266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.006266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.006266 (E_RNA) where: Base-Base interactions energy: -136.377 where: short stacking energy: -66.003 Base-Backbone interact. energy: -0.634 local terms energy: -126.995954 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -19.859 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: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -781.739430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.739430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.739430 (E_RNA) where: Base-Base interactions energy: -537.129 where: short stacking energy: -246.037 Base-Backbone interact. energy: 3.619 local terms energy: -248.229650 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -64.925 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: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -746.866247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.866247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.866247 (E_RNA) where: Base-Base interactions energy: -511.331 where: short stacking energy: -241.344 Base-Backbone interact. energy: -0.445 local terms energy: -235.090840 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -63.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -662.588803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.588803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.588803 (E_RNA) where: Base-Base interactions energy: -445.901 where: short stacking energy: -214.694 Base-Backbone interact. energy: -0.473 local terms energy: -216.214341 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -58.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -640.157489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.157489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.157489 (E_RNA) where: Base-Base interactions energy: -430.350 where: short stacking energy: -208.592 Base-Backbone interact. energy: -1.101 local terms energy: -208.706379 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -54.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -621.467828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.467828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.467828 (E_RNA) where: Base-Base interactions energy: -415.443 where: short stacking energy: -193.321 Base-Backbone interact. energy: 0.943 local terms energy: -206.967931 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -47.168 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -575.915393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.915393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.915393 (E_RNA) where: Base-Base interactions energy: -387.128 where: short stacking energy: -173.274 Base-Backbone interact. energy: -1.833 local terms energy: -186.954136 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -535.340414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.340414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.340414 (E_RNA) where: Base-Base interactions energy: -346.999 where: short stacking energy: -148.329 Base-Backbone interact. energy: -0.241 local terms energy: -188.100596 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -28.695 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: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -465.331285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.331285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.331285 (E_RNA) where: Base-Base interactions energy: -273.681 where: short stacking energy: -138.670 Base-Backbone interact. energy: -0.377 local terms energy: -191.273735 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -318.254862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.254862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.254862 (E_RNA) where: Base-Base interactions energy: -167.376 where: short stacking energy: -96.798 Base-Backbone interact. energy: -2.154 local terms energy: -148.725218 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -14.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -294.897730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.897730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.897730 (E_RNA) where: Base-Base interactions energy: -158.945 where: short stacking energy: -84.855 Base-Backbone interact. energy: -1.931 local terms energy: -134.021497 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -10.042 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: 408 Temperature: 0.900000 Total energy: -760.265329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.265329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.265329 (E_RNA) where: Base-Base interactions energy: -513.649 where: short stacking energy: -228.291 Base-Backbone interact. energy: -0.636 local terms energy: -245.980306 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -65.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -757.548904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.548904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.548904 (E_RNA) where: Base-Base interactions energy: -502.615 where: short stacking energy: -233.845 Base-Backbone interact. energy: -2.104 local terms energy: -252.829589 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -71.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -675.754690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.754690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.754690 (E_RNA) where: Base-Base interactions energy: -431.129 where: short stacking energy: -226.886 Base-Backbone interact. energy: -2.064 local terms energy: -242.561553 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -30.261 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: 408 Temperature: 1.050000 Total energy: -638.645743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.645743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.645743 (E_RNA) where: Base-Base interactions energy: -418.028 where: short stacking energy: -183.373 Base-Backbone interact. energy: -1.168 local terms energy: -219.449253 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -55.359 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: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -611.373631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.373631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.373631 (E_RNA) where: Base-Base interactions energy: -401.314 where: short stacking energy: -175.452 Base-Backbone interact. energy: -2.445 local terms energy: -207.613907 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -533.662804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.662804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.662804 (E_RNA) where: Base-Base interactions energy: -340.318 where: short stacking energy: -160.813 Base-Backbone interact. energy: 1.956 local terms energy: -195.300912 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -524.673169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.673169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.673169 (E_RNA) where: Base-Base interactions energy: -355.750 where: short stacking energy: -163.844 Base-Backbone interact. energy: 2.182 local terms energy: -171.105332 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -442.912443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.912443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.912443 (E_RNA) where: Base-Base interactions energy: -272.353 where: short stacking energy: -131.963 Base-Backbone interact. energy: 2.236 local terms energy: -172.795797 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -306.919001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.919001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.919001 (E_RNA) where: Base-Base interactions energy: -175.904 where: short stacking energy: -90.081 Base-Backbone interact. energy: -0.648 local terms energy: -130.367553 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: 0.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -287.298796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.298796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.298796 (E_RNA) where: Base-Base interactions energy: -161.558 where: short stacking energy: -80.774 Base-Backbone interact. energy: 2.276 local terms energy: -128.016395 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -1.421 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: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -778.786808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.786808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.786808 (E_RNA) where: Base-Base interactions energy: -522.241 where: short stacking energy: -235.925 Base-Backbone interact. energy: -1.243 local terms energy: -255.302819 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -56.412 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -71.821 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: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -751.796324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.796324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.796324 (E_RNA) where: Base-Base interactions energy: -510.675 where: short stacking energy: -237.527 Base-Backbone interact. energy: -1.514 local terms energy: -239.606556 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -71.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -640.220342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.220342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.220342 (E_RNA) where: Base-Base interactions energy: -412.677 where: short stacking energy: -204.024 Base-Backbone interact. energy: -1.307 local terms energy: -226.235846 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -58.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -626.948041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.948041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.948041 (E_RNA) where: Base-Base interactions energy: -421.822 where: short stacking energy: -205.461 Base-Backbone interact. energy: 0.347 local terms energy: -205.473218 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -50.042 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: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -641.573597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.573597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.573597 (E_RNA) where: Base-Base interactions energy: -437.125 where: short stacking energy: -201.010 Base-Backbone interact. energy: -0.510 local terms energy: -203.938441 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -54.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -571.569729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.569729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.569729 (E_RNA) where: Base-Base interactions energy: -371.608 where: short stacking energy: -166.361 Base-Backbone interact. energy: -1.090 local terms energy: -198.871217 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -39.873 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: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -501.300549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.300549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.300549 (E_RNA) where: Base-Base interactions energy: -340.708 where: short stacking energy: -160.913 Base-Backbone interact. energy: 0.933 local terms energy: -161.526130 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -28.863 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: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -451.125481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.125481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.125481 (E_RNA) where: Base-Base interactions energy: -274.662 where: short stacking energy: -142.468 Base-Backbone interact. energy: -0.815 local terms energy: -175.648563 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -23.655 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: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -292.377490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.377490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.377490 (E_RNA) where: Base-Base interactions energy: -147.673 where: short stacking energy: -89.124 Base-Backbone interact. energy: -0.677 local terms energy: -144.028230 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -1.993 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: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -282.711524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.711524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.711524 (E_RNA) where: Base-Base interactions energy: -150.875 where: short stacking energy: -73.695 Base-Backbone interact. energy: 0.577 local terms energy: -132.414023 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -0.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -747.264408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.264408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.264408 (E_RNA) where: Base-Base interactions energy: -502.754 where: short stacking energy: -227.414 Base-Backbone interact. energy: -2.912 local terms energy: -241.598902 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -64.402 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: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -752.864009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.864009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.864009 (E_RNA) where: Base-Base interactions energy: -516.630 where: short stacking energy: -253.260 Base-Backbone interact. energy: 2.161 local terms energy: -238.394640 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -72.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -668.524675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.524675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.524675 (E_RNA) where: Base-Base interactions energy: -428.151 where: short stacking energy: -211.643 Base-Backbone interact. energy: 0.479 local terms energy: -240.852613 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -65.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -612.908103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.908103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.908103 (E_RNA) where: Base-Base interactions energy: -400.758 where: short stacking energy: -187.157 Base-Backbone interact. energy: -1.731 local terms energy: -210.419151 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -626.813836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.813836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.813836 (E_RNA) where: Base-Base interactions energy: -418.008 where: short stacking energy: -185.276 Base-Backbone interact. energy: -0.797 local terms energy: -208.008849 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -567.705583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.705583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.705583 (E_RNA) where: Base-Base interactions energy: -373.823 where: short stacking energy: -162.687 Base-Backbone interact. energy: -1.352 local terms energy: -192.530435 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -33.181 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: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -524.270001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.270001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.270001 (E_RNA) where: Base-Base interactions energy: -336.277 where: short stacking energy: -145.373 Base-Backbone interact. energy: -1.112 local terms energy: -186.880900 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -30.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -464.776691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.776691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.776691 (E_RNA) where: Base-Base interactions energy: -288.039 where: short stacking energy: -141.323 Base-Backbone interact. energy: -1.608 local terms energy: -175.129334 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -301.345959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.345959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.345959 (E_RNA) where: Base-Base interactions energy: -164.412 where: short stacking energy: -87.520 Base-Backbone interact. energy: 0.300 local terms energy: -137.234252 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -5.092 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: 410 Temperature: 1.350000 Total energy: -231.671864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.671864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.671864 (E_RNA) where: Base-Base interactions energy: -123.132 where: short stacking energy: -70.282 Base-Backbone interact. energy: 1.619 local terms energy: -110.158652 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: 4.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -766.404121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.404121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.404121 (E_RNA) where: Base-Base interactions energy: -524.400 where: short stacking energy: -229.252 Base-Backbone interact. energy: -1.350 local terms energy: -240.654188 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -29.639 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: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -736.060749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.060749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.060749 (E_RNA) where: Base-Base interactions energy: -489.075 where: short stacking energy: -237.235 Base-Backbone interact. energy: -1.449 local terms energy: -245.536781 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -67.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -644.225764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.225764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.225764 (E_RNA) where: Base-Base interactions energy: -441.155 where: short stacking energy: -197.751 Base-Backbone interact. energy: 2.656 local terms energy: -205.727099 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -620.155640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.155640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.155640 (E_RNA) where: Base-Base interactions energy: -401.627 where: short stacking energy: -203.447 Base-Backbone interact. energy: -0.174 local terms energy: -218.355153 where: bonds (distance) C4'-P energy: -53.619 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -52.914 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: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -594.170334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.170334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.170334 (E_RNA) where: Base-Base interactions energy: -384.691 where: short stacking energy: -149.299 Base-Backbone interact. energy: -0.789 local terms energy: -208.690882 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -563.930690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.930690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.930690 (E_RNA) where: Base-Base interactions energy: -367.460 where: short stacking energy: -185.388 Base-Backbone interact. energy: -0.322 local terms energy: -196.148742 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -26.929 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: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -544.908740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.908740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.908740 (E_RNA) where: Base-Base interactions energy: -352.520 where: short stacking energy: -163.992 Base-Backbone interact. energy: 1.377 local terms energy: -193.765115 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -455.953556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.953556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.953556 (E_RNA) where: Base-Base interactions energy: -283.659 where: short stacking energy: -148.104 Base-Backbone interact. energy: -0.214 local terms energy: -172.080481 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -36.417 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: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -323.362479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.362479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.362479 (E_RNA) where: Base-Base interactions energy: -179.809 where: short stacking energy: -103.186 Base-Backbone interact. energy: 0.681 local terms energy: -144.234880 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -0.945 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: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -237.158882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.158882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.158882 (E_RNA) where: Base-Base interactions energy: -97.892 where: short stacking energy: -67.065 Base-Backbone interact. energy: -1.077 local terms energy: -138.190060 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: 3.868 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: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -764.536809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.536809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.536809 (E_RNA) where: Base-Base interactions energy: -519.117 where: short stacking energy: -238.090 Base-Backbone interact. energy: 0.257 local terms energy: -245.676518 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -67.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -722.460655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.460655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.460655 (E_RNA) where: Base-Base interactions energy: -478.219 where: short stacking energy: -225.944 Base-Backbone interact. energy: -0.261 local terms energy: -243.981052 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -66.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -670.079151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.079151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.079151 (E_RNA) where: Base-Base interactions energy: -427.254 where: short stacking energy: -217.961 Base-Backbone interact. energy: 4.679 local terms energy: -247.504143 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -70.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -611.591663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.591663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.591663 (E_RNA) where: Base-Base interactions energy: -404.541 where: short stacking energy: -197.984 Base-Backbone interact. energy: -3.186 local terms energy: -203.864400 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -606.711586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.711586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.711586 (E_RNA) where: Base-Base interactions energy: -399.906 where: short stacking energy: -174.673 Base-Backbone interact. energy: -1.485 local terms energy: -205.320349 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -550.270169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.270169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.270169 (E_RNA) where: Base-Base interactions energy: -366.835 where: short stacking energy: -163.681 Base-Backbone interact. energy: -3.693 local terms energy: -179.741957 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -32.622 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: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -467.134944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.134944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.134944 (E_RNA) where: Base-Base interactions energy: -291.786 where: short stacking energy: -143.333 Base-Backbone interact. energy: -2.757 local terms energy: -172.591989 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -491.978795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.978795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.978795 (E_RNA) where: Base-Base interactions energy: -344.107 where: short stacking energy: -159.955 Base-Backbone interact. energy: -0.660 local terms energy: -147.211559 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -28.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -312.720001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.720001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.720001 (E_RNA) where: Base-Base interactions energy: -186.003 where: short stacking energy: -113.588 Base-Backbone interact. energy: 0.215 local terms energy: -126.931848 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -3.299 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: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -204.008435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.008435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.008435 (E_RNA) where: Base-Base interactions energy: -83.425 where: short stacking energy: -67.342 Base-Backbone interact. energy: -0.717 local terms energy: -119.866642 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: 8.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -768.608757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.608757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.608757 (E_RNA) where: Base-Base interactions energy: -521.890 where: short stacking energy: -222.878 Base-Backbone interact. energy: 0.140 local terms energy: -246.858384 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -37.778 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: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -749.745557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.745557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.745557 (E_RNA) where: Base-Base interactions energy: -509.045 where: short stacking energy: -235.310 Base-Backbone interact. energy: -1.447 local terms energy: -239.254255 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -67.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -670.881797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.881797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.881797 (E_RNA) where: Base-Base interactions energy: -453.172 where: short stacking energy: -222.382 Base-Backbone interact. energy: -1.300 local terms energy: -216.409778 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -61.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -646.125336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.125336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.125336 (E_RNA) where: Base-Base interactions energy: -445.639 where: short stacking energy: -210.662 Base-Backbone interact. energy: -0.398 local terms energy: -200.087789 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -54.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -589.161991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.161991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.161991 (E_RNA) where: Base-Base interactions energy: -374.254 where: short stacking energy: -183.236 Base-Backbone interact. energy: -0.637 local terms energy: -214.271688 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -564.796847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.796847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.796847 (E_RNA) where: Base-Base interactions energy: -353.336 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.835 local terms energy: -210.625978 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -486.205024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.205024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.205024 (E_RNA) where: Base-Base interactions energy: -309.148 where: short stacking energy: -163.582 Base-Backbone interact. energy: -1.230 local terms energy: -175.827440 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -451.223184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.223184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.223184 (E_RNA) where: Base-Base interactions energy: -271.153 where: short stacking energy: -126.787 Base-Backbone interact. energy: -0.293 local terms energy: -179.776920 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -28.474 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: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -349.521749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.521749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.521749 (E_RNA) where: Base-Base interactions energy: -186.149 where: short stacking energy: -92.098 Base-Backbone interact. energy: -1.178 local terms energy: -162.195060 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -11.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -231.292533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.292533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.292533 (E_RNA) where: Base-Base interactions energy: -105.920 where: short stacking energy: -87.040 Base-Backbone interact. energy: 1.847 local terms energy: -127.220049 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -3.124 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: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -784.904639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.904639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.904639 (E_RNA) where: Base-Base interactions energy: -549.682 where: short stacking energy: -220.515 Base-Backbone interact. energy: -1.563 local terms energy: -233.658927 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -58.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -733.241826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.241826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.241826 (E_RNA) where: Base-Base interactions energy: -484.016 where: short stacking energy: -231.410 Base-Backbone interact. energy: -0.086 local terms energy: -249.139505 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -66.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -690.258900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.258900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.258900 (E_RNA) where: Base-Base interactions energy: -463.713 where: short stacking energy: -225.481 Base-Backbone interact. energy: 3.158 local terms energy: -229.704022 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -57.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -637.766842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.766842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.766842 (E_RNA) where: Base-Base interactions energy: -416.084 where: short stacking energy: -183.261 Base-Backbone interact. energy: -0.747 local terms energy: -220.936419 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -564.319335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.319335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.319335 (E_RNA) where: Base-Base interactions energy: -367.706 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.679 local terms energy: -195.934648 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -570.165084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.165084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.165084 (E_RNA) where: Base-Base interactions energy: -380.573 where: short stacking energy: -170.508 Base-Backbone interact. energy: 1.092 local terms energy: -190.684837 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -479.863846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.863846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.863846 (E_RNA) where: Base-Base interactions energy: -294.812 where: short stacking energy: -135.007 Base-Backbone interact. energy: -0.890 local terms energy: -184.161758 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -447.966212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.966212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.966212 (E_RNA) where: Base-Base interactions energy: -261.120 where: short stacking energy: -120.820 Base-Backbone interact. energy: -0.644 local terms energy: -186.201944 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -358.708401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.708401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.708401 (E_RNA) where: Base-Base interactions energy: -208.747 where: short stacking energy: -103.786 Base-Backbone interact. energy: 0.674 local terms energy: -150.635601 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -19.651 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: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -248.717077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.717077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.717077 (E_RNA) where: Base-Base interactions energy: -112.625 where: short stacking energy: -82.400 Base-Backbone interact. energy: -0.495 local terms energy: -135.596875 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -6.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -767.088420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.088420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.088420 (E_RNA) where: Base-Base interactions energy: -520.276 where: short stacking energy: -239.560 Base-Backbone interact. energy: -0.294 local terms energy: -246.517908 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -67.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -757.000527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.000527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.000527 (E_RNA) where: Base-Base interactions energy: -504.028 where: short stacking energy: -243.872 Base-Backbone interact. energy: -1.059 local terms energy: -251.913959 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -70.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -686.126560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.126560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.126560 (E_RNA) where: Base-Base interactions energy: -447.462 where: short stacking energy: -202.086 Base-Backbone interact. energy: -1.558 local terms energy: -237.106975 where: bonds (distance) C4'-P energy: -51.491 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -56.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -651.161106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.161106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.161106 (E_RNA) where: Base-Base interactions energy: -451.288 where: short stacking energy: -208.346 Base-Backbone interact. energy: -0.925 local terms energy: -198.948963 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -560.078020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.078020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.078020 (E_RNA) where: Base-Base interactions energy: -357.539 where: short stacking energy: -178.199 Base-Backbone interact. energy: 1.683 local terms energy: -204.221937 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -553.797034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.797034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.797034 (E_RNA) where: Base-Base interactions energy: -343.205 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.047 local terms energy: -210.545263 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -499.467793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.467793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.467793 (E_RNA) where: Base-Base interactions energy: -319.955 where: short stacking energy: -142.969 Base-Backbone interact. energy: 0.407 local terms energy: -179.920135 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -27.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -473.017571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.017571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.017571 (E_RNA) where: Base-Base interactions energy: -293.450 where: short stacking energy: -148.630 Base-Backbone interact. energy: -1.039 local terms energy: -178.528330 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -371.203755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.203755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.203755 (E_RNA) where: Base-Base interactions energy: -227.350 where: short stacking energy: -112.833 Base-Backbone interact. energy: -2.106 local terms energy: -141.747567 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -17.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -248.016394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.016394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.016394 (E_RNA) where: Base-Base interactions energy: -128.546 where: short stacking energy: -90.218 Base-Backbone interact. energy: -0.371 local terms energy: -119.099720 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -3.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -769.070914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.070914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.070914 (E_RNA) where: Base-Base interactions energy: -535.283 where: short stacking energy: -235.115 Base-Backbone interact. energy: -0.504 local terms energy: -233.283889 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -65.259 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: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -746.400957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.400957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.400957 (E_RNA) where: Base-Base interactions energy: -500.661 where: short stacking energy: -232.760 Base-Backbone interact. energy: -0.234 local terms energy: -245.506551 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -53.685 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -66.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -677.947168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.947168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.947168 (E_RNA) where: Base-Base interactions energy: -453.360 where: short stacking energy: -223.091 Base-Backbone interact. energy: -0.006 local terms energy: -224.581682 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -55.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -629.462627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.462627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.462627 (E_RNA) where: Base-Base interactions energy: -420.075 where: short stacking energy: -168.944 Base-Backbone interact. energy: 3.553 local terms energy: -212.940097 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -545.583336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.583336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.583336 (E_RNA) where: Base-Base interactions energy: -356.463 where: short stacking energy: -168.383 Base-Backbone interact. energy: 0.783 local terms energy: -189.903351 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -507.648260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.648260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.648260 (E_RNA) where: Base-Base interactions energy: -323.717 where: short stacking energy: -151.464 Base-Backbone interact. energy: -0.886 local terms energy: -183.045965 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -30.189 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: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -490.036869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.036869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.036869 (E_RNA) where: Base-Base interactions energy: -325.320 where: short stacking energy: -136.273 Base-Backbone interact. energy: -0.787 local terms energy: -163.929546 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -23.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -408.660916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.660916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.660916 (E_RNA) where: Base-Base interactions energy: -254.008 where: short stacking energy: -105.192 Base-Backbone interact. energy: 0.187 local terms energy: -154.839779 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -360.489523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.489523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.489523 (E_RNA) where: Base-Base interactions energy: -203.004 where: short stacking energy: -113.896 Base-Backbone interact. energy: -0.797 local terms energy: -156.689146 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -21.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -210.628845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.628845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.628845 (E_RNA) where: Base-Base interactions energy: -94.454 where: short stacking energy: -69.997 Base-Backbone interact. energy: 0.231 local terms energy: -116.406136 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: 5.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -774.711571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.711571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.711571 (E_RNA) where: Base-Base interactions energy: -526.568 where: short stacking energy: -231.700 Base-Backbone interact. energy: -1.099 local terms energy: -247.043977 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -34.991 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: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -764.488036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.488036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.488036 (E_RNA) where: Base-Base interactions energy: -522.764 where: short stacking energy: -225.864 Base-Backbone interact. energy: -0.357 local terms energy: -241.367163 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -54.493 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -67.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -694.234522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.234522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.234522 (E_RNA) where: Base-Base interactions energy: -466.874 where: short stacking energy: -208.760 Base-Backbone interact. energy: -1.122 local terms energy: -226.238898 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -52.110 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: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -626.594604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.594604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.594604 (E_RNA) where: Base-Base interactions energy: -424.474 where: short stacking energy: -199.901 Base-Backbone interact. energy: -1.617 local terms energy: -200.503318 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -53.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -555.213058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.213058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.213058 (E_RNA) where: Base-Base interactions energy: -356.174 where: short stacking energy: -151.421 Base-Backbone interact. energy: 0.085 local terms energy: -199.123748 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -529.270219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.270219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.270219 (E_RNA) where: Base-Base interactions energy: -340.480 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.775 local terms energy: -188.015341 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -47.934 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -499.910263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.910263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.910263 (E_RNA) where: Base-Base interactions energy: -315.652 where: short stacking energy: -149.702 Base-Backbone interact. energy: -0.852 local terms energy: -183.405899 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -456.009809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.009809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.009809 (E_RNA) where: Base-Base interactions energy: -263.723 where: short stacking energy: -127.181 Base-Backbone interact. energy: -0.844 local terms energy: -191.442544 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -318.151882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.151882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.151882 (E_RNA) where: Base-Base interactions energy: -173.750 where: short stacking energy: -95.070 Base-Backbone interact. energy: -0.501 local terms energy: -143.900780 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -9.581 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: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -217.818819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.818819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.818819 (E_RNA) where: Base-Base interactions energy: -76.014 where: short stacking energy: -68.923 Base-Backbone interact. energy: -1.119 local terms energy: -140.685788 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -50.224 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -768.467580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.467580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.467580 (E_RNA) where: Base-Base interactions energy: -516.592 where: short stacking energy: -230.605 Base-Backbone interact. energy: 0.222 local terms energy: -252.097128 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -66.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -775.160449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.160449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.160449 (E_RNA) where: Base-Base interactions energy: -536.089 where: short stacking energy: -235.981 Base-Backbone interact. energy: -0.742 local terms energy: -238.329022 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -39.259 tors. eta vs tors. theta energy: -67.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -660.065562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.065562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.065562 (E_RNA) where: Base-Base interactions energy: -447.291 where: short stacking energy: -212.540 Base-Backbone interact. energy: -1.073 local terms energy: -211.701633 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -53.524 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: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -644.925337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.925337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.925337 (E_RNA) where: Base-Base interactions energy: -433.965 where: short stacking energy: -191.836 Base-Backbone interact. energy: -1.551 local terms energy: -209.408943 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -52.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -517.671362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.671362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.671362 (E_RNA) where: Base-Base interactions energy: -325.895 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.857 local terms energy: -190.919374 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -38.364 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: 418 Temperature: 1.150000 Total energy: -568.305309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.305309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.305309 (E_RNA) where: Base-Base interactions energy: -364.424 where: short stacking energy: -189.759 Base-Backbone interact. energy: -0.393 local terms energy: -203.488274 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -462.571112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.571112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.571112 (E_RNA) where: Base-Base interactions energy: -300.900 where: short stacking energy: -131.657 Base-Backbone interact. energy: 1.642 local terms energy: -163.312932 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -14.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -473.890429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.890429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.890429 (E_RNA) where: Base-Base interactions energy: -291.217 where: short stacking energy: -149.867 Base-Backbone interact. energy: -0.118 local terms energy: -182.555393 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -358.739703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.739703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.739703 (E_RNA) where: Base-Base interactions energy: -193.752 where: short stacking energy: -115.732 Base-Backbone interact. energy: -0.588 local terms energy: -164.399762 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -24.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -257.087378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.087378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.087378 (E_RNA) where: Base-Base interactions energy: -112.102 where: short stacking energy: -79.009 Base-Backbone interact. energy: -0.508 local terms energy: -144.476945 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -1.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -756.885705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.885705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.885705 (E_RNA) where: Base-Base interactions energy: -503.371 where: short stacking energy: -241.466 Base-Backbone interact. energy: -1.076 local terms energy: -252.438114 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -52.209 flat angles P-C4'-P energy: -41.954 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -774.208506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.208506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.208506 (E_RNA) where: Base-Base interactions energy: -531.914 where: short stacking energy: -234.689 Base-Backbone interact. energy: -2.114 local terms energy: -240.180827 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -32.439 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: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -677.022194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.022194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.022194 (E_RNA) where: Base-Base interactions energy: -459.926 where: short stacking energy: -215.533 Base-Backbone interact. energy: -1.401 local terms energy: -215.694993 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -665.707560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.707560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.707560 (E_RNA) where: Base-Base interactions energy: -439.802 where: short stacking energy: -181.149 Base-Backbone interact. energy: -0.180 local terms energy: -225.725577 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -50.780 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: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -540.743843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.743843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.743843 (E_RNA) where: Base-Base interactions energy: -354.533 where: short stacking energy: -150.974 Base-Backbone interact. energy: -2.059 local terms energy: -184.152756 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -30.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -591.632473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.632473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.632473 (E_RNA) where: Base-Base interactions energy: -385.091 where: short stacking energy: -182.990 Base-Backbone interact. energy: -0.227 local terms energy: -206.314965 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -480.562198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.562198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.562198 (E_RNA) where: Base-Base interactions energy: -299.013 where: short stacking energy: -132.427 Base-Backbone interact. energy: -1.438 local terms energy: -180.110897 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -33.430 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: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -458.429099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.429099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.429099 (E_RNA) where: Base-Base interactions energy: -277.461 where: short stacking energy: -125.009 Base-Backbone interact. energy: -1.320 local terms energy: -179.648909 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -24.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -369.165470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.165470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.165470 (E_RNA) where: Base-Base interactions energy: -238.695 where: short stacking energy: -109.843 Base-Backbone interact. energy: -1.186 local terms energy: -129.284367 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -8.477 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: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -224.327247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.327247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.327247 (E_RNA) where: Base-Base interactions energy: -102.103 where: short stacking energy: -61.703 Base-Backbone interact. energy: 4.691 local terms energy: -126.915801 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: 2.760 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: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -770.886167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.886167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.886167 (E_RNA) where: Base-Base interactions energy: -526.642 where: short stacking energy: -228.696 Base-Backbone interact. energy: -1.276 local terms energy: -242.968255 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -35.890 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: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -739.640716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.640716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.640716 (E_RNA) where: Base-Base interactions energy: -493.663 where: short stacking energy: -224.163 Base-Backbone interact. energy: -0.959 local terms energy: -245.018952 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -68.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -671.382182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.382182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.382182 (E_RNA) where: Base-Base interactions energy: -435.183 where: short stacking energy: -202.375 Base-Backbone interact. energy: -0.934 local terms energy: -235.265165 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -65.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -632.049868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.049868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.049868 (E_RNA) where: Base-Base interactions energy: -415.610 where: short stacking energy: -194.379 Base-Backbone interact. energy: -0.428 local terms energy: -216.012133 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -59.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -596.701145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.701145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.701145 (E_RNA) where: Base-Base interactions energy: -387.766 where: short stacking energy: -187.957 Base-Backbone interact. energy: -2.826 local terms energy: -206.109820 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -531.761525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.761525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.761525 (E_RNA) where: Base-Base interactions energy: -342.555 where: short stacking energy: -166.405 Base-Backbone interact. energy: -1.124 local terms energy: -188.083044 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -463.198218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.198218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.198218 (E_RNA) where: Base-Base interactions energy: -285.975 where: short stacking energy: -146.590 Base-Backbone interact. energy: 0.098 local terms energy: -177.320713 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -504.724694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.724694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.724694 (E_RNA) where: Base-Base interactions energy: -292.334 where: short stacking energy: -157.159 Base-Backbone interact. energy: -0.126 local terms energy: -212.264441 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -371.129232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.129232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.129232 (E_RNA) where: Base-Base interactions energy: -229.972 where: short stacking energy: -115.948 Base-Backbone interact. energy: -0.955 local terms energy: -140.202057 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -11.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -209.498631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.498631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.498631 (E_RNA) where: Base-Base interactions energy: -75.801 where: short stacking energy: -63.299 Base-Backbone interact. energy: -0.611 local terms energy: -133.086990 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -6.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -759.808126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.808126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.808126 (E_RNA) where: Base-Base interactions energy: -531.021 where: short stacking energy: -219.186 Base-Backbone interact. energy: -0.709 local terms energy: -228.078034 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -61.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -719.968901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.968901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.968901 (E_RNA) where: Base-Base interactions energy: -470.121 where: short stacking energy: -234.584 Base-Backbone interact. energy: -0.931 local terms energy: -248.917780 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -62.817 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: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -710.171294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.171294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.171294 (E_RNA) where: Base-Base interactions energy: -480.080 where: short stacking energy: -233.260 Base-Backbone interact. energy: -0.399 local terms energy: -229.692631 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -65.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -604.471762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.471762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.471762 (E_RNA) where: Base-Base interactions energy: -391.612 where: short stacking energy: -194.566 Base-Backbone interact. energy: -2.460 local terms energy: -210.400308 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -50.390 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: 421 Temperature: 1.100000 Total energy: -641.606629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.606629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.606629 (E_RNA) where: Base-Base interactions energy: -423.227 where: short stacking energy: -201.771 Base-Backbone interact. energy: -0.443 local terms energy: -217.936521 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -55.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -523.422326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.422326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.422326 (E_RNA) where: Base-Base interactions energy: -321.586 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.323 local terms energy: -201.513286 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -491.320987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.320987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.320987 (E_RNA) where: Base-Base interactions energy: -324.857 where: short stacking energy: -173.819 Base-Backbone interact. energy: 0.196 local terms energy: -166.659400 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -450.608822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.608822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.608822 (E_RNA) where: Base-Base interactions energy: -289.754 where: short stacking energy: -119.022 Base-Backbone interact. energy: -0.344 local terms energy: -160.511090 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -368.458857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.458857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.458857 (E_RNA) where: Base-Base interactions energy: -221.755 where: short stacking energy: -100.347 Base-Backbone interact. energy: 2.317 local terms energy: -149.020151 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -207.440797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.440797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.440797 (E_RNA) where: Base-Base interactions energy: -89.689 where: short stacking energy: -78.713 Base-Backbone interact. energy: -1.002 local terms energy: -116.750413 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -769.173944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.173944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.173944 (E_RNA) where: Base-Base interactions energy: -524.969 where: short stacking energy: -230.514 Base-Backbone interact. energy: -2.931 local terms energy: -241.273590 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -39.173 tors. eta vs tors. theta energy: -63.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -717.077530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.077530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.077530 (E_RNA) where: Base-Base interactions energy: -474.025 where: short stacking energy: -240.909 Base-Backbone interact. energy: -1.177 local terms energy: -241.875605 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -41.895 tors. eta vs tors. theta energy: -66.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -712.801867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.801867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.801867 (E_RNA) where: Base-Base interactions energy: -485.691 where: short stacking energy: -228.097 Base-Backbone interact. energy: 0.664 local terms energy: -227.774099 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -66.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -594.328812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.328812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.328812 (E_RNA) where: Base-Base interactions energy: -387.947 where: short stacking energy: -176.003 Base-Backbone interact. energy: -2.733 local terms energy: -203.649002 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -47.748 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: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -616.104676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.104676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.104676 (E_RNA) where: Base-Base interactions energy: -403.730 where: short stacking energy: -184.352 Base-Backbone interact. energy: 3.342 local terms energy: -215.716685 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -53.824 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: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -534.633092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.633092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.633092 (E_RNA) where: Base-Base interactions energy: -341.156 where: short stacking energy: -163.643 Base-Backbone interact. energy: -3.177 local terms energy: -190.299570 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -34.918 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: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -507.752780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.752780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.752780 (E_RNA) where: Base-Base interactions energy: -328.268 where: short stacking energy: -152.142 Base-Backbone interact. energy: -2.240 local terms energy: -177.244141 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -431.200892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.200892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.200892 (E_RNA) where: Base-Base interactions energy: -258.731 where: short stacking energy: -125.885 Base-Backbone interact. energy: -0.508 local terms energy: -171.961560 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -28.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -372.499808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.499808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.499808 (E_RNA) where: Base-Base interactions energy: -218.851 where: short stacking energy: -109.021 Base-Backbone interact. energy: 4.629 local terms energy: -158.277663 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -15.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -203.914878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.914878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.914878 (E_RNA) where: Base-Base interactions energy: -80.872 where: short stacking energy: -56.927 Base-Backbone interact. energy: 0.658 local terms energy: -123.701152 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: 1.706 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: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -775.526567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.526567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.526567 (E_RNA) where: Base-Base interactions energy: -515.740 where: short stacking energy: -233.328 Base-Backbone interact. energy: -0.722 local terms energy: -259.065035 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -70.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -723.853129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.853129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.853129 (E_RNA) where: Base-Base interactions energy: -492.391 where: short stacking energy: -240.410 Base-Backbone interact. energy: -0.709 local terms energy: -230.753354 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -66.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -671.529804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.529804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.529804 (E_RNA) where: Base-Base interactions energy: -455.139 where: short stacking energy: -219.464 Base-Backbone interact. energy: 0.514 local terms energy: -216.905269 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -59.817 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: 423 Temperature: 1.050000 Total energy: -665.984895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.984895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.984895 (E_RNA) where: Base-Base interactions energy: -454.050 where: short stacking energy: -190.520 Base-Backbone interact. energy: -0.566 local terms energy: -211.369500 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -53.497 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: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -564.562414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.562414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.562414 (E_RNA) where: Base-Base interactions energy: -370.314 where: short stacking energy: -174.051 Base-Backbone interact. energy: -1.297 local terms energy: -192.951069 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -36.197 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: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -534.930186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.930186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.930186 (E_RNA) where: Base-Base interactions energy: -362.238 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.958 local terms energy: -171.734804 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -31.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -509.423083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.423083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.423083 (E_RNA) where: Base-Base interactions energy: -340.244 where: short stacking energy: -149.955 Base-Backbone interact. energy: -0.693 local terms energy: -168.486758 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -413.449664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.449664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.449664 (E_RNA) where: Base-Base interactions energy: -247.277 where: short stacking energy: -135.065 Base-Backbone interact. energy: -0.726 local terms energy: -165.446067 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -24.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -397.310694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.310694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.310694 (E_RNA) where: Base-Base interactions energy: -244.273 where: short stacking energy: -127.889 Base-Backbone interact. energy: 1.502 local terms energy: -154.540172 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -21.657 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: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -204.562330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.562330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.562330 (E_RNA) where: Base-Base interactions energy: -78.979 where: short stacking energy: -63.570 Base-Backbone interact. energy: -0.583 local terms energy: -125.000813 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -2.767 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: 424 Temperature: 0.900000 Total energy: -779.669952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.669952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.669952 (E_RNA) where: Base-Base interactions energy: -536.428 where: short stacking energy: -256.383 Base-Backbone interact. energy: -0.134 local terms energy: -243.107927 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -67.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -743.654029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.654029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.654029 (E_RNA) where: Base-Base interactions energy: -498.486 where: short stacking energy: -240.106 Base-Backbone interact. energy: -0.496 local terms energy: -244.672483 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -35.880 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: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -690.273139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.273139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.273139 (E_RNA) where: Base-Base interactions energy: -465.470 where: short stacking energy: -214.702 Base-Backbone interact. energy: -0.592 local terms energy: -224.211809 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -638.663867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.663867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.663867 (E_RNA) where: Base-Base interactions energy: -419.944 where: short stacking energy: -198.440 Base-Backbone interact. energy: -0.972 local terms energy: -217.747574 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -545.630746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.630746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.630746 (E_RNA) where: Base-Base interactions energy: -350.642 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.044 local terms energy: -194.944741 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -32.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -563.384689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.384689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.384689 (E_RNA) where: Base-Base interactions energy: -357.646 where: short stacking energy: -169.879 Base-Backbone interact. energy: -2.834 local terms energy: -202.904620 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -505.026717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.026717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.026717 (E_RNA) where: Base-Base interactions energy: -326.151 where: short stacking energy: -146.499 Base-Backbone interact. energy: -1.284 local terms energy: -177.592083 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -423.880929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.880929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.880929 (E_RNA) where: Base-Base interactions energy: -243.704 where: short stacking energy: -121.895 Base-Backbone interact. energy: -1.608 local terms energy: -178.569290 where: bonds (distance) C4'-P energy: -48.153 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -16.755 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: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -378.607762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.607762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.607762 (E_RNA) where: Base-Base interactions energy: -221.780 where: short stacking energy: -110.326 Base-Backbone interact. energy: -1.468 local terms energy: -155.359526 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -24.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -187.980683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.980683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.980683 (E_RNA) where: Base-Base interactions energy: -77.369 where: short stacking energy: -65.432 Base-Backbone interact. energy: 1.871 local terms energy: -112.482506 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: 5.013 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: 425 Temperature: 0.900000 Total energy: -778.146974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.146974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.146974 (E_RNA) where: Base-Base interactions energy: -535.249 where: short stacking energy: -246.564 Base-Backbone interact. energy: -1.959 local terms energy: -240.938841 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -42.323 tors. eta vs tors. theta energy: -66.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -708.145337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.145337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.145337 (E_RNA) where: Base-Base interactions energy: -477.574 where: short stacking energy: -227.915 Base-Backbone interact. energy: -1.857 local terms energy: -228.713477 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -56.776 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: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -743.066203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.066203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.066203 (E_RNA) where: Base-Base interactions energy: -497.549 where: short stacking energy: -238.554 Base-Backbone interact. energy: -0.695 local terms energy: -244.822804 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -67.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -678.029996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.029996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.029996 (E_RNA) where: Base-Base interactions energy: -449.987 where: short stacking energy: -190.000 Base-Backbone interact. energy: -2.304 local terms energy: -225.738768 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -33.778 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: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -541.959459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.959459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.959459 (E_RNA) where: Base-Base interactions energy: -350.646 where: short stacking energy: -168.290 Base-Backbone interact. energy: -1.209 local terms energy: -190.104246 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -596.078557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.078557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.078557 (E_RNA) where: Base-Base interactions energy: -389.090 where: short stacking energy: -179.083 Base-Backbone interact. energy: 1.280 local terms energy: -208.268889 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -521.338601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.338601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.338601 (E_RNA) where: Base-Base interactions energy: -333.412 where: short stacking energy: -147.142 Base-Backbone interact. energy: -0.645 local terms energy: -187.280854 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -26.715 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: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -414.583215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.583215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.583215 (E_RNA) where: Base-Base interactions energy: -248.545 where: short stacking energy: -109.237 Base-Backbone interact. energy: -0.527 local terms energy: -165.510330 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -16.904 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: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -372.596781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.596781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.596781 (E_RNA) where: Base-Base interactions energy: -227.531 where: short stacking energy: -117.089 Base-Backbone interact. energy: -0.299 local terms energy: -144.766583 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -13.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -195.938407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.938407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.938407 (E_RNA) where: Base-Base interactions energy: -52.225 where: short stacking energy: -48.114 Base-Backbone interact. energy: -0.660 local terms energy: -143.053583 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: 3.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -772.882164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.882164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.882164 (E_RNA) where: Base-Base interactions energy: -534.244 where: short stacking energy: -239.884 Base-Backbone interact. energy: -0.875 local terms energy: -237.762401 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -66.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -710.019106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.019106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.019106 (E_RNA) where: Base-Base interactions energy: -475.699 where: short stacking energy: -228.532 Base-Backbone interact. energy: 0.885 local terms energy: -235.205288 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -61.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -699.723287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.723287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.723287 (E_RNA) where: Base-Base interactions energy: -475.886 where: short stacking energy: -204.056 Base-Backbone interact. energy: -1.822 local terms energy: -222.015753 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -59.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -703.449332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.449332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.449332 (E_RNA) where: Base-Base interactions energy: -477.144 where: short stacking energy: -214.286 Base-Backbone interact. energy: -1.271 local terms energy: -225.034622 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -58.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -605.256157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.256157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.256157 (E_RNA) where: Base-Base interactions energy: -404.955 where: short stacking energy: -185.343 Base-Backbone interact. energy: -3.300 local terms energy: -197.001150 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -508.280985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.280985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.280985 (E_RNA) where: Base-Base interactions energy: -327.057 where: short stacking energy: -145.169 Base-Backbone interact. energy: -1.808 local terms energy: -179.416580 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -28.544 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: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -556.118647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.118647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.118647 (E_RNA) where: Base-Base interactions energy: -369.286 where: short stacking energy: -159.843 Base-Backbone interact. energy: 0.208 local terms energy: -187.041051 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -425.014819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.014819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.014819 (E_RNA) where: Base-Base interactions energy: -267.486 where: short stacking energy: -126.930 Base-Backbone interact. energy: -1.032 local terms energy: -156.496255 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -392.249382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.249382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.249382 (E_RNA) where: Base-Base interactions energy: -228.105 where: short stacking energy: -115.738 Base-Backbone interact. energy: 2.706 local terms energy: -166.850429 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -23.969 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: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -205.462646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.462646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.462646 (E_RNA) where: Base-Base interactions energy: -80.427 where: short stacking energy: -64.566 Base-Backbone interact. energy: 0.179 local terms energy: -125.215024 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: 7.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -761.825871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.825871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.825871 (E_RNA) where: Base-Base interactions energy: -521.188 where: short stacking energy: -234.393 Base-Backbone interact. energy: 0.025 local terms energy: -240.662422 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -53.523 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -64.453 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: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -710.757902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.757902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.757902 (E_RNA) where: Base-Base interactions energy: -472.082 where: short stacking energy: -212.424 Base-Backbone interact. energy: -0.094 local terms energy: -238.581812 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -57.530 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: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -694.309655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.309655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.309655 (E_RNA) where: Base-Base interactions energy: -480.309 where: short stacking energy: -204.901 Base-Backbone interact. energy: -0.386 local terms energy: -213.614786 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -45.803 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -60.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -684.325431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.325431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.325431 (E_RNA) where: Base-Base interactions energy: -462.742 where: short stacking energy: -200.090 Base-Backbone interact. energy: -0.696 local terms energy: -220.887549 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -55.395 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: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -593.379596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.379596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.379596 (E_RNA) where: Base-Base interactions energy: -385.051 where: short stacking energy: -178.202 Base-Backbone interact. energy: -2.627 local terms energy: -205.701882 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -570.792473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.792473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.792473 (E_RNA) where: Base-Base interactions energy: -377.324 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.936 local terms energy: -192.532142 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -523.629044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.629044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.629044 (E_RNA) where: Base-Base interactions energy: -348.343 where: short stacking energy: -155.135 Base-Backbone interact. energy: 0.269 local terms energy: -175.555054 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -30.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -441.291158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.291158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.291158 (E_RNA) where: Base-Base interactions energy: -276.946 where: short stacking energy: -147.648 Base-Backbone interact. energy: -0.055 local terms energy: -164.290459 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -29.923 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: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -377.091304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.091304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.091304 (E_RNA) where: Base-Base interactions energy: -216.906 where: short stacking energy: -114.288 Base-Backbone interact. energy: -0.198 local terms energy: -159.987863 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -13.199 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: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -218.047171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.047171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.047171 (E_RNA) where: Base-Base interactions energy: -98.447 where: short stacking energy: -92.339 Base-Backbone interact. energy: -0.598 local terms energy: -119.001973 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -1.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -755.129661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.129661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.129661 (E_RNA) where: Base-Base interactions energy: -510.046 where: short stacking energy: -233.896 Base-Backbone interact. energy: -0.249 local terms energy: -244.834959 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -62.116 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: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -750.000080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.000080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.000080 (E_RNA) where: Base-Base interactions energy: -514.813 where: short stacking energy: -229.299 Base-Backbone interact. energy: -1.565 local terms energy: -233.622558 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -64.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -689.992377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.992377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.992377 (E_RNA) where: Base-Base interactions energy: -462.279 where: short stacking energy: -217.516 Base-Backbone interact. energy: -1.626 local terms energy: -226.087955 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -59.526 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: 428 Temperature: 1.050000 Total energy: -640.807055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.807055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.807055 (E_RNA) where: Base-Base interactions energy: -423.288 where: short stacking energy: -185.660 Base-Backbone interact. energy: -0.656 local terms energy: -216.863451 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -52.148 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: 428 Temperature: 1.100000 Total energy: -605.133406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.133406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.133406 (E_RNA) where: Base-Base interactions energy: -396.602 where: short stacking energy: -185.368 Base-Backbone interact. energy: -1.501 local terms energy: -207.030940 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -566.778735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.778735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.778735 (E_RNA) where: Base-Base interactions energy: -369.261 where: short stacking energy: -176.413 Base-Backbone interact. energy: -0.374 local terms energy: -197.144369 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -469.122059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.122059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.122059 (E_RNA) where: Base-Base interactions energy: -289.287 where: short stacking energy: -146.603 Base-Backbone interact. energy: -0.949 local terms energy: -178.885521 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -31.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -487.792909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.792909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.792909 (E_RNA) where: Base-Base interactions energy: -313.546 where: short stacking energy: -141.816 Base-Backbone interact. energy: -1.634 local terms energy: -172.613017 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -32.542 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: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -359.452777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.452777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.452777 (E_RNA) where: Base-Base interactions energy: -201.859 where: short stacking energy: -94.158 Base-Backbone interact. energy: -1.509 local terms energy: -156.084479 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -15.324 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: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -216.815709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.815709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.815709 (E_RNA) where: Base-Base interactions energy: -73.867 where: short stacking energy: -72.801 Base-Backbone interact. energy: -1.058 local terms energy: -141.890805 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -1.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -740.636938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.636938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.636938 (E_RNA) where: Base-Base interactions energy: -495.299 where: short stacking energy: -229.513 Base-Backbone interact. energy: -1.198 local terms energy: -244.139251 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -63.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -755.534127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.534127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.534127 (E_RNA) where: Base-Base interactions energy: -511.705 where: short stacking energy: -218.395 Base-Backbone interact. energy: -0.693 local terms energy: -243.135826 where: bonds (distance) C4'-P energy: -53.370 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -59.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -730.125599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.125599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.125599 (E_RNA) where: Base-Base interactions energy: -485.469 where: short stacking energy: -234.921 Base-Backbone interact. energy: -0.407 local terms energy: -244.249598 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -64.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -626.823243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.823243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.823243 (E_RNA) where: Base-Base interactions energy: -415.384 where: short stacking energy: -192.947 Base-Backbone interact. energy: -1.996 local terms energy: -209.443747 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -614.934274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.934274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.934274 (E_RNA) where: Base-Base interactions energy: -417.322 where: short stacking energy: -186.199 Base-Backbone interact. energy: -1.539 local terms energy: -196.073126 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -52.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -570.997642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.997642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.997642 (E_RNA) where: Base-Base interactions energy: -352.771 where: short stacking energy: -171.834 Base-Backbone interact. energy: -0.842 local terms energy: -217.384427 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -430.940524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.940524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.940524 (E_RNA) where: Base-Base interactions energy: -270.188 where: short stacking energy: -151.940 Base-Backbone interact. energy: 0.445 local terms energy: -161.197585 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -451.470074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.470074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.470074 (E_RNA) where: Base-Base interactions energy: -276.422 where: short stacking energy: -122.911 Base-Backbone interact. energy: -2.235 local terms energy: -172.813170 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -360.805073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.805073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.805073 (E_RNA) where: Base-Base interactions energy: -211.846 where: short stacking energy: -118.307 Base-Backbone interact. energy: -0.918 local terms energy: -148.040782 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -11.051 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: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -220.387897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.387897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.387897 (E_RNA) where: Base-Base interactions energy: -97.002 where: short stacking energy: -62.162 Base-Backbone interact. energy: 3.514 local terms energy: -126.900317 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -4.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -750.503168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.503168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.503168 (E_RNA) where: Base-Base interactions energy: -509.679 where: short stacking energy: -233.343 Base-Backbone interact. energy: -0.413 local terms energy: -240.411440 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -68.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -760.294481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.294481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.294481 (E_RNA) where: Base-Base interactions energy: -522.449 where: short stacking energy: -234.230 Base-Backbone interact. energy: 0.459 local terms energy: -238.304391 where: bonds (distance) C4'-P energy: -35.532 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -60.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -703.619426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.619426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.619426 (E_RNA) where: Base-Base interactions energy: -468.803 where: short stacking energy: -221.303 Base-Backbone interact. energy: 0.586 local terms energy: -235.402419 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -50.509 flat angles P-C4'-P energy: -36.137 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: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -651.300786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.300786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.300786 (E_RNA) where: Base-Base interactions energy: -442.619 where: short stacking energy: -205.689 Base-Backbone interact. energy: 0.855 local terms energy: -209.536797 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -49.051 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -48.490 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: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -612.750347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.750347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.750347 (E_RNA) where: Base-Base interactions energy: -406.380 where: short stacking energy: -187.226 Base-Backbone interact. energy: 0.722 local terms energy: -207.092573 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -52.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -581.748034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.748034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.748034 (E_RNA) where: Base-Base interactions energy: -380.256 where: short stacking energy: -210.976 Base-Backbone interact. energy: 0.394 local terms energy: -201.886743 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -58.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -479.699810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.699810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.699810 (E_RNA) where: Base-Base interactions energy: -314.982 where: short stacking energy: -144.660 Base-Backbone interact. energy: -0.813 local terms energy: -163.904518 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -412.018701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.018701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.018701 (E_RNA) where: Base-Base interactions energy: -255.969 where: short stacking energy: -122.339 Base-Backbone interact. energy: 1.301 local terms energy: -157.350715 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -16.777 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: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -326.175168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.175168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.175168 (E_RNA) where: Base-Base interactions energy: -190.639 where: short stacking energy: -100.119 Base-Backbone interact. energy: -1.027 local terms energy: -134.508635 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -5.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -218.838342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.838342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.838342 (E_RNA) where: Base-Base interactions energy: -82.287 where: short stacking energy: -55.916 Base-Backbone interact. energy: -2.445 local terms energy: -134.105857 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: 2.298 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: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -759.985417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.985417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.985417 (E_RNA) where: Base-Base interactions energy: -509.707 where: short stacking energy: -237.509 Base-Backbone interact. energy: -0.256 local terms energy: -250.022736 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -57.649 flat angles P-C4'-P energy: -30.412 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: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -731.611372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.611372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.611372 (E_RNA) where: Base-Base interactions energy: -501.243 where: short stacking energy: -225.305 Base-Backbone interact. energy: -0.558 local terms energy: -229.810445 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -59.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -729.070744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.070744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.070744 (E_RNA) where: Base-Base interactions energy: -499.552 where: short stacking energy: -218.188 Base-Backbone interact. energy: 0.156 local terms energy: -229.674256 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -30.808 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: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -619.407165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.407165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.407165 (E_RNA) where: Base-Base interactions energy: -409.397 where: short stacking energy: -188.236 Base-Backbone interact. energy: -2.260 local terms energy: -207.750439 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -51.055 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: 431 Temperature: 1.100000 Total energy: -630.438403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.438403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.438403 (E_RNA) where: Base-Base interactions energy: -437.470 where: short stacking energy: -190.780 Base-Backbone interact. energy: -0.487 local terms energy: -192.481922 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -563.517410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.517410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.517410 (E_RNA) where: Base-Base interactions energy: -363.854 where: short stacking energy: -166.872 Base-Backbone interact. energy: -1.158 local terms energy: -198.505042 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -512.006987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.006987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.006987 (E_RNA) where: Base-Base interactions energy: -328.630 where: short stacking energy: -153.428 Base-Backbone interact. energy: -2.043 local terms energy: -181.333716 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -396.811692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.811692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.811692 (E_RNA) where: Base-Base interactions energy: -243.285 where: short stacking energy: -117.627 Base-Backbone interact. energy: 1.880 local terms energy: -155.406347 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -14.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -313.296643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.296643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.296643 (E_RNA) where: Base-Base interactions energy: -190.043 where: short stacking energy: -110.094 Base-Backbone interact. energy: -0.534 local terms energy: -122.719251 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -12.968 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: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -217.561867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.561867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.561867 (E_RNA) where: Base-Base interactions energy: -98.215 where: short stacking energy: -56.059 Base-Backbone interact. energy: 0.262 local terms energy: -119.608832 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -3.267 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: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -754.573504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.573504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.573504 (E_RNA) where: Base-Base interactions energy: -519.433 where: short stacking energy: -250.885 Base-Backbone interact. energy: -0.034 local terms energy: -235.106635 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -71.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -744.001449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.001449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.001449 (E_RNA) where: Base-Base interactions energy: -505.338 where: short stacking energy: -249.127 Base-Backbone interact. energy: 0.306 local terms energy: -238.968911 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -73.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -745.960800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.960800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.960800 (E_RNA) where: Base-Base interactions energy: -520.153 where: short stacking energy: -229.698 Base-Backbone interact. energy: -0.752 local terms energy: -225.055260 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -60.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -637.212944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.212944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.212944 (E_RNA) where: Base-Base interactions energy: -427.952 where: short stacking energy: -175.792 Base-Backbone interact. energy: -2.543 local terms energy: -206.718051 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -638.687673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.687673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.687673 (E_RNA) where: Base-Base interactions energy: -437.362 where: short stacking energy: -208.357 Base-Backbone interact. energy: -0.652 local terms energy: -200.673447 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -54.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -548.189235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.189235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.189235 (E_RNA) where: Base-Base interactions energy: -356.342 where: short stacking energy: -176.442 Base-Backbone interact. energy: -0.521 local terms energy: -191.325289 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -25.798 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: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -520.563661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.563661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.563661 (E_RNA) where: Base-Base interactions energy: -350.729 where: short stacking energy: -152.758 Base-Backbone interact. energy: -0.286 local terms energy: -169.548881 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -447.690768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.690768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.690768 (E_RNA) where: Base-Base interactions energy: -285.947 where: short stacking energy: -136.184 Base-Backbone interact. energy: -0.062 local terms energy: -161.682110 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -19.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -307.928202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.928202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.928202 (E_RNA) where: Base-Base interactions energy: -152.958 where: short stacking energy: -97.915 Base-Backbone interact. energy: -0.306 local terms energy: -154.664254 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -20.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -215.363425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.363425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.363425 (E_RNA) where: Base-Base interactions energy: -80.048 where: short stacking energy: -47.352 Base-Backbone interact. energy: -1.321 local terms energy: -133.995175 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: 0.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -761.549858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.549858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.549858 (E_RNA) where: Base-Base interactions energy: -510.017 where: short stacking energy: -250.384 Base-Backbone interact. energy: -0.150 local terms energy: -251.382796 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -56.534 flat angles P-C4'-P energy: -39.204 tors. eta vs tors. theta energy: -70.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -754.291317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.291317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.291317 (E_RNA) where: Base-Base interactions energy: -515.173 where: short stacking energy: -239.869 Base-Backbone interact. energy: -0.698 local terms energy: -238.420730 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -39.610 tors. eta vs tors. theta energy: -66.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -738.304936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.304936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.304936 (E_RNA) where: Base-Base interactions energy: -497.248 where: short stacking energy: -236.019 Base-Backbone interact. energy: -0.954 local terms energy: -240.102533 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -65.398 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: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -638.018271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.018271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.018271 (E_RNA) where: Base-Base interactions energy: -435.372 where: short stacking energy: -205.941 Base-Backbone interact. energy: -0.220 local terms energy: -202.425509 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -607.784806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.784806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.784806 (E_RNA) where: Base-Base interactions energy: -419.335 where: short stacking energy: -172.468 Base-Backbone interact. energy: 0.604 local terms energy: -189.054396 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -42.171 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: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -581.809989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.809989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.809989 (E_RNA) where: Base-Base interactions energy: -376.348 where: short stacking energy: -158.592 Base-Backbone interact. energy: -1.047 local terms energy: -204.415649 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -45.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -494.253093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.253093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.253093 (E_RNA) where: Base-Base interactions energy: -334.036 where: short stacking energy: -152.865 Base-Backbone interact. energy: 2.390 local terms energy: -162.606353 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -420.027211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.027211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.027211 (E_RNA) where: Base-Base interactions energy: -266.756 where: short stacking energy: -133.598 Base-Backbone interact. energy: -1.136 local terms energy: -152.135408 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -19.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -307.409896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.409896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.409896 (E_RNA) where: Base-Base interactions energy: -152.232 where: short stacking energy: -89.676 Base-Backbone interact. energy: 1.450 local terms energy: -156.627516 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -49.094 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -13.576 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: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -195.241945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.241945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.241945 (E_RNA) where: Base-Base interactions energy: -71.817 where: short stacking energy: -60.020 Base-Backbone interact. energy: -0.705 local terms energy: -122.719421 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: 6.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -756.073907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.073907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.073907 (E_RNA) where: Base-Base interactions energy: -519.568 where: short stacking energy: -222.569 Base-Backbone interact. energy: -0.647 local terms energy: -235.858430 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -53.826 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -57.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -733.240832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.240832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.240832 (E_RNA) where: Base-Base interactions energy: -496.153 where: short stacking energy: -229.696 Base-Backbone interact. energy: -1.175 local terms energy: -235.912888 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -68.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -735.662918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.662918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.662918 (E_RNA) where: Base-Base interactions energy: -496.756 where: short stacking energy: -234.309 Base-Backbone interact. energy: -0.860 local terms energy: -238.046945 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -68.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -636.195808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.195808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.195808 (E_RNA) where: Base-Base interactions energy: -426.206 where: short stacking energy: -190.385 Base-Backbone interact. energy: -0.155 local terms energy: -209.834910 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -620.752631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.752631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.752631 (E_RNA) where: Base-Base interactions energy: -404.375 where: short stacking energy: -181.577 Base-Backbone interact. energy: -1.311 local terms energy: -215.066387 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -559.378151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.378151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.378151 (E_RNA) where: Base-Base interactions energy: -364.208 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.771 local terms energy: -194.398542 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -504.002168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.002168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.002168 (E_RNA) where: Base-Base interactions energy: -321.713 where: short stacking energy: -157.157 Base-Backbone interact. energy: -1.635 local terms energy: -180.654187 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -33.971 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: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -442.554257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.554257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.554257 (E_RNA) where: Base-Base interactions energy: -264.795 where: short stacking energy: -134.321 Base-Backbone interact. energy: -0.739 local terms energy: -177.019650 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -24.959 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: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -382.910708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.910708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.910708 (E_RNA) where: Base-Base interactions energy: -221.039 where: short stacking energy: -100.007 Base-Backbone interact. energy: -0.787 local terms energy: -161.085298 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -15.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -200.561388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.561388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.561388 (E_RNA) where: Base-Base interactions energy: -89.985 where: short stacking energy: -88.070 Base-Backbone interact. energy: -1.359 local terms energy: -109.217163 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -4.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -759.030162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.030162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.030162 (E_RNA) where: Base-Base interactions energy: -518.534 where: short stacking energy: -225.728 Base-Backbone interact. energy: -1.170 local terms energy: -239.326756 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -37.437 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: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -747.608483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.608483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.608483 (E_RNA) where: Base-Base interactions energy: -506.071 where: short stacking energy: -238.257 Base-Backbone interact. energy: -2.612 local terms energy: -238.926201 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -70.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -711.442971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.442971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.442971 (E_RNA) where: Base-Base interactions energy: -480.199 where: short stacking energy: -218.130 Base-Backbone interact. energy: -3.238 local terms energy: -228.005881 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -63.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -646.430530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.430530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.430530 (E_RNA) where: Base-Base interactions energy: -442.137 where: short stacking energy: -192.174 Base-Backbone interact. energy: 0.232 local terms energy: -204.525622 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -638.719493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.719493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.719493 (E_RNA) where: Base-Base interactions energy: -421.885 where: short stacking energy: -176.309 Base-Backbone interact. energy: -0.269 local terms energy: -216.564974 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -49.000 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -54.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -560.178216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.178216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.178216 (E_RNA) where: Base-Base interactions energy: -361.088 where: short stacking energy: -171.897 Base-Backbone interact. energy: -0.793 local terms energy: -198.297169 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -491.990750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.990750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.990750 (E_RNA) where: Base-Base interactions energy: -332.454 where: short stacking energy: -145.724 Base-Backbone interact. energy: -0.025 local terms energy: -159.511580 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -24.321 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: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -417.880573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.880573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.880573 (E_RNA) where: Base-Base interactions energy: -259.160 where: short stacking energy: -126.996 Base-Backbone interact. energy: -0.602 local terms energy: -158.118934 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -23.738 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: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -360.648620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.648620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.648620 (E_RNA) where: Base-Base interactions energy: -215.482 where: short stacking energy: -99.892 Base-Backbone interact. energy: -0.555 local terms energy: -144.612234 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -13.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -191.964757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.964757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.964757 (E_RNA) where: Base-Base interactions energy: -72.634 where: short stacking energy: -61.287 Base-Backbone interact. energy: -0.891 local terms energy: -118.440140 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: 12.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -745.572228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.572228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.572228 (E_RNA) where: Base-Base interactions energy: -493.482 where: short stacking energy: -238.961 Base-Backbone interact. energy: -0.514 local terms energy: -251.575636 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -72.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -768.910488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.910488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.910488 (E_RNA) where: Base-Base interactions energy: -528.332 where: short stacking energy: -236.164 Base-Backbone interact. energy: -2.748 local terms energy: -237.831002 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -69.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -713.567075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.567075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.567075 (E_RNA) where: Base-Base interactions energy: -467.125 where: short stacking energy: -222.001 Base-Backbone interact. energy: 0.336 local terms energy: -246.779025 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -70.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -663.573684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.573684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.573684 (E_RNA) where: Base-Base interactions energy: -439.276 where: short stacking energy: -197.732 Base-Backbone interact. energy: -1.002 local terms energy: -223.295792 where: bonds (distance) C4'-P energy: -48.751 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -630.145734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.145734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.145734 (E_RNA) where: Base-Base interactions energy: -430.934 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.280 local terms energy: -198.932511 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -574.565506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.565506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.565506 (E_RNA) where: Base-Base interactions energy: -372.207 where: short stacking energy: -179.884 Base-Backbone interact. energy: -1.548 local terms energy: -200.810440 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -498.871714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.871714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.871714 (E_RNA) where: Base-Base interactions energy: -315.051 where: short stacking energy: -137.953 Base-Backbone interact. energy: -0.105 local terms energy: -183.715128 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -19.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -443.129275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.129275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.129275 (E_RNA) where: Base-Base interactions energy: -278.737 where: short stacking energy: -123.493 Base-Backbone interact. energy: 6.493 local terms energy: -170.885493 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -20.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -330.041989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.041989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.041989 (E_RNA) where: Base-Base interactions energy: -196.209 where: short stacking energy: -110.476 Base-Backbone interact. energy: -0.460 local terms energy: -133.373453 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -15.977 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: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -204.922471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.922471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.922471 (E_RNA) where: Base-Base interactions energy: -76.705 where: short stacking energy: -71.471 Base-Backbone interact. energy: -0.842 local terms energy: -127.374855 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: 4.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -759.429985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.429985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.429985 (E_RNA) where: Base-Base interactions energy: -514.661 where: short stacking energy: -241.318 Base-Backbone interact. energy: -3.439 local terms energy: -241.329668 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -67.017 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: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -758.381089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.381089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.381089 (E_RNA) where: Base-Base interactions energy: -512.043 where: short stacking energy: -237.060 Base-Backbone interact. energy: -2.540 local terms energy: -243.798670 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -53.516 flat angles P-C4'-P energy: -39.787 tors. eta vs tors. theta energy: -61.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -688.637607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.637607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.637607 (E_RNA) where: Base-Base interactions energy: -459.739 where: short stacking energy: -212.749 Base-Backbone interact. energy: -2.770 local terms energy: -226.128650 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -47.677 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -61.524 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: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -667.755723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.755723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.755723 (E_RNA) where: Base-Base interactions energy: -459.319 where: short stacking energy: -166.623 Base-Backbone interact. energy: -2.218 local terms energy: -206.218474 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -647.525099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.525099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.525099 (E_RNA) where: Base-Base interactions energy: -420.807 where: short stacking energy: -181.639 Base-Backbone interact. energy: -1.792 local terms energy: -224.926867 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -49.002 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: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -563.265649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.265649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.265649 (E_RNA) where: Base-Base interactions energy: -355.727 where: short stacking energy: -163.630 Base-Backbone interact. energy: -2.880 local terms energy: -204.658605 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -502.683138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.683138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.683138 (E_RNA) where: Base-Base interactions energy: -327.871 where: short stacking energy: -149.038 Base-Backbone interact. energy: -1.125 local terms energy: -173.687330 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -26.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -438.944587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.944587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.944587 (E_RNA) where: Base-Base interactions energy: -271.822 where: short stacking energy: -147.058 Base-Backbone interact. energy: 0.271 local terms energy: -167.393546 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -28.602 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: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -308.895130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.895130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.895130 (E_RNA) where: Base-Base interactions energy: -160.697 where: short stacking energy: -100.082 Base-Backbone interact. energy: -1.438 local terms energy: -146.760698 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -10.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -225.941785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.941785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.941785 (E_RNA) where: Base-Base interactions energy: -77.873 where: short stacking energy: -76.562 Base-Backbone interact. energy: -0.188 local terms energy: -147.880165 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -3.576 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: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -762.761935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.761935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.761935 (E_RNA) where: Base-Base interactions energy: -512.055 where: short stacking energy: -235.945 Base-Backbone interact. energy: -2.141 local terms energy: -248.565842 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -71.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -759.536367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.536367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.536367 (E_RNA) where: Base-Base interactions energy: -518.743 where: short stacking energy: -232.350 Base-Backbone interact. energy: -1.128 local terms energy: -239.665041 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -50.684 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -61.158 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: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -722.291494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.291494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.291494 (E_RNA) where: Base-Base interactions energy: -492.178 where: short stacking energy: -227.273 Base-Backbone interact. energy: -3.531 local terms energy: -226.583038 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -63.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -662.661671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.661671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.661671 (E_RNA) where: Base-Base interactions energy: -446.848 where: short stacking energy: -179.240 Base-Backbone interact. energy: -0.616 local terms energy: -215.197434 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -58.188 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: 438 Temperature: 1.100000 Total energy: -664.269080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.269080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.269080 (E_RNA) where: Base-Base interactions energy: -442.289 where: short stacking energy: -182.798 Base-Backbone interact. energy: -3.285 local terms energy: -218.694469 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -546.719000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.719000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.719000 (E_RNA) where: Base-Base interactions energy: -349.672 where: short stacking energy: -157.556 Base-Backbone interact. energy: -1.443 local terms energy: -195.604341 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -482.688947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.688947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.688947 (E_RNA) where: Base-Base interactions energy: -310.920 where: short stacking energy: -137.719 Base-Backbone interact. energy: -2.094 local terms energy: -169.674747 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -24.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -490.440770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.440770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.440770 (E_RNA) where: Base-Base interactions energy: -304.492 where: short stacking energy: -149.048 Base-Backbone interact. energy: -1.045 local terms energy: -184.904067 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -29.445 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: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -311.100977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.100977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.100977 (E_RNA) where: Base-Base interactions energy: -158.676 where: short stacking energy: -110.520 Base-Backbone interact. energy: -1.154 local terms energy: -151.270924 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -9.779 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: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -209.520222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.520222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.520222 (E_RNA) where: Base-Base interactions energy: -79.833 where: short stacking energy: -54.938 Base-Backbone interact. energy: -0.218 local terms energy: -129.469563 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: 0.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -758.634512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.634512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.634512 (E_RNA) where: Base-Base interactions energy: -509.360 where: short stacking energy: -251.251 Base-Backbone interact. energy: -0.659 local terms energy: -248.614909 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -69.227 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: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -750.376469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.376469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.376469 (E_RNA) where: Base-Base interactions energy: -521.580 where: short stacking energy: -224.058 Base-Backbone interact. energy: -1.355 local terms energy: -227.442109 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -51.611 flat angles P-C4'-P energy: -33.909 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: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -733.252083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.252083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.252083 (E_RNA) where: Base-Base interactions energy: -494.593 where: short stacking energy: -223.534 Base-Backbone interact. energy: -0.966 local terms energy: -237.693614 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -63.019 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: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -678.755717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.755717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.755717 (E_RNA) where: Base-Base interactions energy: -464.002 where: short stacking energy: -188.093 Base-Backbone interact. energy: -2.193 local terms energy: -212.559823 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -53.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -641.117827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.117827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.117827 (E_RNA) where: Base-Base interactions energy: -438.861 where: short stacking energy: -192.189 Base-Backbone interact. energy: -0.575 local terms energy: -201.681319 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -578.314406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.314406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.314406 (E_RNA) where: Base-Base interactions energy: -379.419 where: short stacking energy: -182.789 Base-Backbone interact. energy: -1.827 local terms energy: -197.068151 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -48.369 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: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -471.481325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.481325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.481325 (E_RNA) where: Base-Base interactions energy: -299.589 where: short stacking energy: -155.173 Base-Backbone interact. energy: 2.252 local terms energy: -174.144001 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -35.940 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: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -429.484816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.484816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.484816 (E_RNA) where: Base-Base interactions energy: -263.572 where: short stacking energy: -118.576 Base-Backbone interact. energy: -1.118 local terms energy: -164.794827 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -22.665 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: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -300.894310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.894310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.894310 (E_RNA) where: Base-Base interactions energy: -167.170 where: short stacking energy: -84.533 Base-Backbone interact. energy: -1.181 local terms energy: -132.543348 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -12.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -228.061936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.061936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.061936 (E_RNA) where: Base-Base interactions energy: -89.843 where: short stacking energy: -85.338 Base-Backbone interact. energy: -0.354 local terms energy: -137.864347 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -778.438511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.438511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.438511 (E_RNA) where: Base-Base interactions energy: -520.081 where: short stacking energy: -238.238 Base-Backbone interact. energy: -0.716 local terms energy: -257.640884 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -66.440 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: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -732.966054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.966054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.966054 (E_RNA) where: Base-Base interactions energy: -499.633 where: short stacking energy: -233.925 Base-Backbone interact. energy: -1.208 local terms energy: -232.124661 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -33.279 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: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -700.447270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.447270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.447270 (E_RNA) where: Base-Base interactions energy: -476.498 where: short stacking energy: -206.286 Base-Backbone interact. energy: -1.592 local terms energy: -222.357721 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -57.988 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: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -666.193030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.193030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.193030 (E_RNA) where: Base-Base interactions energy: -463.774 where: short stacking energy: -193.676 Base-Backbone interact. energy: 0.929 local terms energy: -203.347129 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -57.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -637.972367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.972367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.972367 (E_RNA) where: Base-Base interactions energy: -421.350 where: short stacking energy: -198.333 Base-Backbone interact. energy: -1.651 local terms energy: -214.970531 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -55.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -557.153415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.153415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.153415 (E_RNA) where: Base-Base interactions energy: -371.308 where: short stacking energy: -172.123 Base-Backbone interact. energy: -0.970 local terms energy: -184.875746 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -477.073903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.073903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.073903 (E_RNA) where: Base-Base interactions energy: -318.834 where: short stacking energy: -153.152 Base-Backbone interact. energy: -0.198 local terms energy: -158.041040 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -457.422666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.422666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.422666 (E_RNA) where: Base-Base interactions energy: -303.243 where: short stacking energy: -132.815 Base-Backbone interact. energy: -0.684 local terms energy: -153.495492 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -23.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -321.222388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.222388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.222388 (E_RNA) where: Base-Base interactions energy: -192.103 where: short stacking energy: -102.549 Base-Backbone interact. energy: -1.150 local terms energy: -127.968713 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -9.556 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: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -202.894786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.894786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.894786 (E_RNA) where: Base-Base interactions energy: -66.414 where: short stacking energy: -55.569 Base-Backbone interact. energy: 3.031 local terms energy: -139.511892 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: 1.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -763.007416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.007416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.007416 (E_RNA) where: Base-Base interactions energy: -506.189 where: short stacking energy: -252.257 Base-Backbone interact. energy: -1.193 local terms energy: -255.624815 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -58.187 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -69.566 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: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -734.058768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.058768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.058768 (E_RNA) where: Base-Base interactions energy: -489.648 where: short stacking energy: -237.227 Base-Backbone interact. energy: -1.404 local terms energy: -243.006830 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -53.076 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -66.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -700.610745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.610745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.610745 (E_RNA) where: Base-Base interactions energy: -465.004 where: short stacking energy: -217.918 Base-Backbone interact. energy: -0.686 local terms energy: -234.920584 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -51.271 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -60.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -662.286331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.286331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.286331 (E_RNA) where: Base-Base interactions energy: -463.829 where: short stacking energy: -187.940 Base-Backbone interact. energy: -0.837 local terms energy: -197.620726 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -641.927375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.927375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.927375 (E_RNA) where: Base-Base interactions energy: -436.968 where: short stacking energy: -199.268 Base-Backbone interact. energy: -0.651 local terms energy: -204.309118 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -53.594 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: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -513.698043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.698043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.698043 (E_RNA) where: Base-Base interactions energy: -310.151 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.181 local terms energy: -203.366131 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -541.326129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.326129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.326129 (E_RNA) where: Base-Base interactions energy: -350.984 where: short stacking energy: -162.801 Base-Backbone interact. energy: -1.143 local terms energy: -189.198872 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -460.189753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.189753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.189753 (E_RNA) where: Base-Base interactions energy: -292.969 where: short stacking energy: -143.322 Base-Backbone interact. energy: -0.474 local terms energy: -166.747120 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -25.136 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: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -310.421096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.421096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.421096 (E_RNA) where: Base-Base interactions energy: -176.230 where: short stacking energy: -100.531 Base-Backbone interact. energy: -0.841 local terms energy: -133.349855 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -10.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -242.308269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.308269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.308269 (E_RNA) where: Base-Base interactions energy: -132.764 where: short stacking energy: -69.371 Base-Backbone interact. energy: 4.186 local terms energy: -113.729702 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: 2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -763.402671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.402671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.402671 (E_RNA) where: Base-Base interactions energy: -522.808 where: short stacking energy: -227.824 Base-Backbone interact. energy: -2.827 local terms energy: -237.767621 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -52.541 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -72.213 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: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -744.580417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.580417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.580417 (E_RNA) where: Base-Base interactions energy: -495.914 where: short stacking energy: -220.829 Base-Backbone interact. energy: -1.024 local terms energy: -247.642715 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -54.733 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -66.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -697.457586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.457586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.457586 (E_RNA) where: Base-Base interactions energy: -473.740 where: short stacking energy: -218.511 Base-Backbone interact. energy: -0.487 local terms energy: -223.230459 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -58.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -646.257789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.257789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.257789 (E_RNA) where: Base-Base interactions energy: -420.110 where: short stacking energy: -189.369 Base-Backbone interact. energy: 0.934 local terms energy: -227.081927 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -54.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -649.236327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.236327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.236327 (E_RNA) where: Base-Base interactions energy: -433.824 where: short stacking energy: -186.259 Base-Backbone interact. energy: -0.505 local terms energy: -214.907537 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -527.408859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.408859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.408859 (E_RNA) where: Base-Base interactions energy: -334.733 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.337 local terms energy: -192.339206 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -534.559078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.559078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.559078 (E_RNA) where: Base-Base interactions energy: -338.569 where: short stacking energy: -155.553 Base-Backbone interact. energy: -0.787 local terms energy: -195.202608 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -488.515327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.515327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.515327 (E_RNA) where: Base-Base interactions energy: -318.511 where: short stacking energy: -137.116 Base-Backbone interact. energy: -0.512 local terms energy: -169.492453 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -311.727615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.727615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.727615 (E_RNA) where: Base-Base interactions energy: -162.035 where: short stacking energy: -93.063 Base-Backbone interact. energy: -0.834 local terms energy: -148.858328 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -13.378 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: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -243.067983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.067983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.067983 (E_RNA) where: Base-Base interactions energy: -107.166 where: short stacking energy: -59.337 Base-Backbone interact. energy: -2.740 local terms energy: -133.161873 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -1.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -766.341740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.341740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.341740 (E_RNA) where: Base-Base interactions energy: -520.064 where: short stacking energy: -224.600 Base-Backbone interact. energy: -0.051 local terms energy: -246.227546 where: bonds (distance) C4'-P energy: -50.137 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -63.924 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: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -745.542687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.542687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.542687 (E_RNA) where: Base-Base interactions energy: -502.282 where: short stacking energy: -228.075 Base-Backbone interact. energy: -1.254 local terms energy: -242.006662 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -67.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -713.385381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.385381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.385381 (E_RNA) where: Base-Base interactions energy: -479.781 where: short stacking energy: -222.001 Base-Backbone interact. energy: -1.800 local terms energy: -231.804619 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -59.378 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: 443 Temperature: 1.050000 Total energy: -646.509854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.509854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.509854 (E_RNA) where: Base-Base interactions energy: -449.079 where: short stacking energy: -195.195 Base-Backbone interact. energy: -0.283 local terms energy: -197.147650 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -33.887 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: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -650.140712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.140712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.140712 (E_RNA) where: Base-Base interactions energy: -451.134 where: short stacking energy: -212.184 Base-Backbone interact. energy: 0.500 local terms energy: -199.506713 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -53.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -548.402633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.402633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.402633 (E_RNA) where: Base-Base interactions energy: -344.473 where: short stacking energy: -167.206 Base-Backbone interact. energy: -1.340 local terms energy: -202.588812 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -495.760980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.760980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.760980 (E_RNA) where: Base-Base interactions energy: -311.155 where: short stacking energy: -148.358 Base-Backbone interact. energy: 0.147 local terms energy: -184.753701 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -40.290 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: 443 Temperature: 1.250000 Total energy: -471.369688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.369688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.369688 (E_RNA) where: Base-Base interactions energy: -301.180 where: short stacking energy: -134.393 Base-Backbone interact. energy: -0.265 local terms energy: -169.924541 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -49.752 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -341.590581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.590581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.590581 (E_RNA) where: Base-Base interactions energy: -195.072 where: short stacking energy: -124.258 Base-Backbone interact. energy: 1.028 local terms energy: -147.545675 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -14.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -256.636298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.636298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.636298 (E_RNA) where: Base-Base interactions energy: -132.157 where: short stacking energy: -65.747 Base-Backbone interact. energy: -0.236 local terms energy: -124.242539 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: 1.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -776.843612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.843612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.843612 (E_RNA) where: Base-Base interactions energy: -553.444 where: short stacking energy: -230.205 Base-Backbone interact. energy: -1.705 local terms energy: -221.694769 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -60.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -741.628790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.628790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.628790 (E_RNA) where: Base-Base interactions energy: -494.210 where: short stacking energy: -231.978 Base-Backbone interact. energy: -0.830 local terms energy: -246.588768 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -62.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -709.898059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.898059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.898059 (E_RNA) where: Base-Base interactions energy: -481.079 where: short stacking energy: -221.125 Base-Backbone interact. energy: -2.088 local terms energy: -226.731190 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -58.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -663.782027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.782027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.782027 (E_RNA) where: Base-Base interactions energy: -447.014 where: short stacking energy: -196.473 Base-Backbone interact. energy: 3.218 local terms energy: -219.985980 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -57.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -660.284402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.284402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.284402 (E_RNA) where: Base-Base interactions energy: -441.693 where: short stacking energy: -200.121 Base-Backbone interact. energy: -0.657 local terms energy: -217.934545 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -54.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -559.631519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.631519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.631519 (E_RNA) where: Base-Base interactions energy: -368.623 where: short stacking energy: -176.675 Base-Backbone interact. energy: -0.499 local terms energy: -190.509754 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -52.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -488.475511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.475511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.475511 (E_RNA) where: Base-Base interactions energy: -315.036 where: short stacking energy: -144.196 Base-Backbone interact. energy: 0.228 local terms energy: -173.667994 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -486.467637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.467637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.467637 (E_RNA) where: Base-Base interactions energy: -309.108 where: short stacking energy: -146.969 Base-Backbone interact. energy: 1.317 local terms energy: -178.676568 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -27.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -293.419062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.419062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.419062 (E_RNA) where: Base-Base interactions energy: -156.809 where: short stacking energy: -91.866 Base-Backbone interact. energy: 0.981 local terms energy: -137.591031 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -37.826 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -13.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -330.324135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.324135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.324135 (E_RNA) where: Base-Base interactions energy: -196.218 where: short stacking energy: -103.637 Base-Backbone interact. energy: 1.025 local terms energy: -135.131880 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -777.257589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.257589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.257589 (E_RNA) where: Base-Base interactions energy: -531.327 where: short stacking energy: -240.063 Base-Backbone interact. energy: -0.997 local terms energy: -244.932958 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -39.522 tors. eta vs tors. theta energy: -65.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -719.830633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.830633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.830633 (E_RNA) where: Base-Base interactions energy: -471.496 where: short stacking energy: -236.639 Base-Backbone interact. energy: 2.116 local terms energy: -250.450881 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -73.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -696.245319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.245319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.245319 (E_RNA) where: Base-Base interactions energy: -473.230 where: short stacking energy: -209.807 Base-Backbone interact. energy: -1.598 local terms energy: -221.417472 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -60.421 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: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -689.683603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.683603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.683603 (E_RNA) where: Base-Base interactions energy: -457.803 where: short stacking energy: -205.235 Base-Backbone interact. energy: 0.455 local terms energy: -232.335346 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -65.926 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: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -668.044337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.044337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.044337 (E_RNA) where: Base-Base interactions energy: -458.570 where: short stacking energy: -190.759 Base-Backbone interact. energy: -0.595 local terms energy: -208.879136 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -22.753 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: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -575.947181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.947181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.947181 (E_RNA) where: Base-Base interactions energy: -368.016 where: short stacking energy: -158.658 Base-Backbone interact. energy: -0.597 local terms energy: -207.334178 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -49.033 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: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -469.895252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.895252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.895252 (E_RNA) where: Base-Base interactions energy: -297.163 where: short stacking energy: -137.850 Base-Backbone interact. energy: -0.081 local terms energy: -172.650641 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -28.478 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: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -468.337827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.337827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.337827 (E_RNA) where: Base-Base interactions energy: -304.927 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.335 local terms energy: -163.076133 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -27.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -291.943541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.943541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.943541 (E_RNA) where: Base-Base interactions energy: -132.668 where: short stacking energy: -89.531 Base-Backbone interact. energy: -0.815 local terms energy: -158.460241 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -13.897 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: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -299.373403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.373403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.373403 (E_RNA) where: Base-Base interactions energy: -166.283 where: short stacking energy: -88.479 Base-Backbone interact. energy: -0.450 local terms energy: -132.640387 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -7.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -779.639309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.639309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.639309 (E_RNA) where: Base-Base interactions energy: -525.773 where: short stacking energy: -236.192 Base-Backbone interact. energy: -1.130 local terms energy: -252.736258 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -40.362 tors. eta vs tors. theta energy: -65.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -713.215406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.215406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.215406 (E_RNA) where: Base-Base interactions energy: -475.698 where: short stacking energy: -227.724 Base-Backbone interact. energy: -0.953 local terms energy: -236.565311 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -63.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -711.781828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.781828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.781828 (E_RNA) where: Base-Base interactions energy: -495.020 where: short stacking energy: -229.247 Base-Backbone interact. energy: -1.151 local terms energy: -215.611634 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -67.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -708.289852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.289852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.289852 (E_RNA) where: Base-Base interactions energy: -490.042 where: short stacking energy: -209.834 Base-Backbone interact. energy: 0.477 local terms energy: -218.724335 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -58.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -653.229181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.229181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.229181 (E_RNA) where: Base-Base interactions energy: -447.478 where: short stacking energy: -189.494 Base-Backbone interact. energy: -0.921 local terms energy: -204.829393 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -546.682571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.682571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.682571 (E_RNA) where: Base-Base interactions energy: -365.931 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.743 local terms energy: -180.008102 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -45.488 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: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -449.156425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.156425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.156425 (E_RNA) where: Base-Base interactions energy: -301.386 where: short stacking energy: -146.092 Base-Backbone interact. energy: -1.547 local terms energy: -146.223162 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -25.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -399.966066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.966066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.966066 (E_RNA) where: Base-Base interactions energy: -240.472 where: short stacking energy: -122.599 Base-Backbone interact. energy: -1.035 local terms energy: -158.459934 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -17.653 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: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -350.006148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.006148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.006148 (E_RNA) where: Base-Base interactions energy: -194.399 where: short stacking energy: -99.549 Base-Backbone interact. energy: -1.100 local terms energy: -154.506880 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -260.544141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.544141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.544141 (E_RNA) where: Base-Base interactions energy: -116.259 where: short stacking energy: -78.468 Base-Backbone interact. energy: -0.556 local terms energy: -143.728709 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -792.568320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.568320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.568320 (E_RNA) where: Base-Base interactions energy: -553.958 where: short stacking energy: -249.818 Base-Backbone interact. energy: -1.075 local terms energy: -237.535352 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -65.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -713.177340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.177340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.177340 (E_RNA) where: Base-Base interactions energy: -469.428 where: short stacking energy: -226.409 Base-Backbone interact. energy: -0.122 local terms energy: -243.627231 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -53.320 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -62.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -713.994581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.994581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.994581 (E_RNA) where: Base-Base interactions energy: -482.385 where: short stacking energy: -220.068 Base-Backbone interact. energy: -1.933 local terms energy: -229.676759 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -62.139 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: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -691.284305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.284305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.284305 (E_RNA) where: Base-Base interactions energy: -493.063 where: short stacking energy: -210.523 Base-Backbone interact. energy: -1.035 local terms energy: -197.186101 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -54.682 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: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -642.238724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.238724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.238724 (E_RNA) where: Base-Base interactions energy: -436.373 where: short stacking energy: -190.783 Base-Backbone interact. energy: 0.877 local terms energy: -206.742900 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -569.574339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.574339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.574339 (E_RNA) where: Base-Base interactions energy: -365.637 where: short stacking energy: -173.434 Base-Backbone interact. energy: 1.331 local terms energy: -205.269004 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -477.505575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.505575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.505575 (E_RNA) where: Base-Base interactions energy: -313.297 where: short stacking energy: -142.877 Base-Backbone interact. energy: -0.763 local terms energy: -163.445925 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -19.785 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: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -448.288198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.288198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.288198 (E_RNA) where: Base-Base interactions energy: -291.769 where: short stacking energy: -149.677 Base-Backbone interact. energy: -0.269 local terms energy: -156.250711 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -330.484074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.484074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.484074 (E_RNA) where: Base-Base interactions energy: -181.522 where: short stacking energy: -98.442 Base-Backbone interact. energy: -1.208 local terms energy: -147.753764 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -15.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -291.345854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.345854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.345854 (E_RNA) where: Base-Base interactions energy: -170.028 where: short stacking energy: -76.424 Base-Backbone interact. energy: -2.715 local terms energy: -118.603649 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: 8.634 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: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -790.402623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.402623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.402623 (E_RNA) where: Base-Base interactions energy: -539.332 where: short stacking energy: -244.326 Base-Backbone interact. energy: -1.956 local terms energy: -249.114914 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -69.894 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: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -720.345720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.345720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.345720 (E_RNA) where: Base-Base interactions energy: -496.939 where: short stacking energy: -235.304 Base-Backbone interact. energy: -0.567 local terms energy: -222.840051 where: bonds (distance) C4'-P energy: -48.761 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -57.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -706.621709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.621709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.621709 (E_RNA) where: Base-Base interactions energy: -479.752 where: short stacking energy: -233.251 Base-Backbone interact. energy: -1.489 local terms energy: -225.380441 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -59.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -702.747755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.747755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.747755 (E_RNA) where: Base-Base interactions energy: -471.842 where: short stacking energy: -220.087 Base-Backbone interact. energy: 0.263 local terms energy: -231.168622 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -22.013 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: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -646.060906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.060906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.060906 (E_RNA) where: Base-Base interactions energy: -425.459 where: short stacking energy: -177.998 Base-Backbone interact. energy: -2.235 local terms energy: -218.366171 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -535.384609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.384609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.384609 (E_RNA) where: Base-Base interactions energy: -347.014 where: short stacking energy: -156.812 Base-Backbone interact. energy: 1.039 local terms energy: -189.408838 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -477.331136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.331136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.331136 (E_RNA) where: Base-Base interactions energy: -309.313 where: short stacking energy: -161.532 Base-Backbone interact. energy: 1.555 local terms energy: -169.572928 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -34.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -436.536748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.536748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.536748 (E_RNA) where: Base-Base interactions energy: -273.672 where: short stacking energy: -133.859 Base-Backbone interact. energy: -0.117 local terms energy: -162.748541 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -24.495 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: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -308.593550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.593550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.593550 (E_RNA) where: Base-Base interactions energy: -162.968 where: short stacking energy: -93.919 Base-Backbone interact. energy: 1.329 local terms energy: -146.954687 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -14.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -251.466219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.466219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.466219 (E_RNA) where: Base-Base interactions energy: -137.108 where: short stacking energy: -79.813 Base-Backbone interact. energy: -0.546 local terms energy: -113.812315 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: 5.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -786.899247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.899247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.899247 (E_RNA) where: Base-Base interactions energy: -540.921 where: short stacking energy: -242.629 Base-Backbone interact. energy: -1.738 local terms energy: -244.240810 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -53.277 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -69.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -732.960527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.960527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.960527 (E_RNA) where: Base-Base interactions energy: -488.854 where: short stacking energy: -228.473 Base-Backbone interact. energy: -1.775 local terms energy: -242.331711 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -50.617 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -67.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -722.899101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.899101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.899101 (E_RNA) where: Base-Base interactions energy: -500.747 where: short stacking energy: -214.204 Base-Backbone interact. energy: -1.284 local terms energy: -220.867974 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -60.554 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: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -700.500774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.500774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.500774 (E_RNA) where: Base-Base interactions energy: -472.797 where: short stacking energy: -210.606 Base-Backbone interact. energy: 0.371 local terms energy: -228.074058 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -67.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -636.693785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.693785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.693785 (E_RNA) where: Base-Base interactions energy: -428.561 where: short stacking energy: -161.387 Base-Backbone interact. energy: -2.597 local terms energy: -205.536500 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -523.346035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.346035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.346035 (E_RNA) where: Base-Base interactions energy: -338.181 where: short stacking energy: -148.004 Base-Backbone interact. energy: -0.841 local terms energy: -184.324661 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -32.678 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: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -475.594939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.594939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.594939 (E_RNA) where: Base-Base interactions energy: -289.396 where: short stacking energy: -146.124 Base-Backbone interact. energy: 0.308 local terms energy: -186.506911 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -34.578 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: 449 Temperature: 1.250000 Total energy: -414.978244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.978244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.978244 (E_RNA) where: Base-Base interactions energy: -259.912 where: short stacking energy: -122.462 Base-Backbone interact. energy: 0.336 local terms energy: -155.402094 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -22.302 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: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -312.666598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.666598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.666598 (E_RNA) where: Base-Base interactions energy: -159.088 where: short stacking energy: -107.435 Base-Backbone interact. energy: -0.544 local terms energy: -153.033756 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -23.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -211.649797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.649797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.649797 (E_RNA) where: Base-Base interactions energy: -79.914 where: short stacking energy: -60.436 Base-Backbone interact. energy: -0.543 local terms energy: -131.193328 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: 2.028 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: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -775.277565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.277565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.277565 (E_RNA) where: Base-Base interactions energy: -536.619 where: short stacking energy: -247.256 Base-Backbone interact. energy: -1.655 local terms energy: -237.003819 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -39.518 tors. eta vs tors. theta energy: -66.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -725.678640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.678640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.678640 (E_RNA) where: Base-Base interactions energy: -498.928 where: short stacking energy: -220.488 Base-Backbone interact. energy: -1.304 local terms energy: -225.446101 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -58.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -702.192191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.192191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.192191 (E_RNA) where: Base-Base interactions energy: -484.540 where: short stacking energy: -217.870 Base-Backbone interact. energy: -0.601 local terms energy: -217.051700 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -57.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -694.201499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.201499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.201499 (E_RNA) where: Base-Base interactions energy: -473.771 where: short stacking energy: -215.130 Base-Backbone interact. energy: -0.718 local terms energy: -219.712603 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -59.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -655.151520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.151520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.151520 (E_RNA) where: Base-Base interactions energy: -432.816 where: short stacking energy: -193.792 Base-Backbone interact. energy: -0.924 local terms energy: -221.411591 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -53.994 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: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -547.668523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.668523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.668523 (E_RNA) where: Base-Base interactions energy: -359.482 where: short stacking energy: -173.902 Base-Backbone interact. energy: 1.508 local terms energy: -189.694800 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -507.465275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.465275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.465275 (E_RNA) where: Base-Base interactions energy: -327.567 where: short stacking energy: -171.269 Base-Backbone interact. energy: -0.497 local terms energy: -179.400863 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -403.610277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.610277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.610277 (E_RNA) where: Base-Base interactions energy: -241.872 where: short stacking energy: -123.797 Base-Backbone interact. energy: -1.856 local terms energy: -159.881480 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -21.617 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: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -325.403111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.403111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.403111 (E_RNA) where: Base-Base interactions energy: -172.998 where: short stacking energy: -95.725 Base-Backbone interact. energy: 4.859 local terms energy: -157.263481 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -18.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -197.458732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.458732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.458732 (E_RNA) where: Base-Base interactions energy: -63.778 where: short stacking energy: -60.023 Base-Backbone interact. energy: -0.649 local terms energy: -133.031427 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: 7.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -770.442655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.442655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.442655 (E_RNA) where: Base-Base interactions energy: -530.225 where: short stacking energy: -236.527 Base-Backbone interact. energy: -0.677 local terms energy: -239.540508 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -59.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -717.441228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.441228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.441228 (E_RNA) where: Base-Base interactions energy: -483.313 where: short stacking energy: -235.902 Base-Backbone interact. energy: 1.351 local terms energy: -235.480016 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -65.100 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: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -703.144218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.144218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.144218 (E_RNA) where: Base-Base interactions energy: -487.403 where: short stacking energy: -231.641 Base-Backbone interact. energy: 1.237 local terms energy: -216.978288 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -60.954 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: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -703.541039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.541039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.541039 (E_RNA) where: Base-Base interactions energy: -478.472 where: short stacking energy: -214.724 Base-Backbone interact. energy: -0.491 local terms energy: -224.578448 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -61.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -692.259130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.259130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.259130 (E_RNA) where: Base-Base interactions energy: -470.367 where: short stacking energy: -201.555 Base-Backbone interact. energy: -0.589 local terms energy: -221.303589 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -63.562 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: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -570.599972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.599972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.599972 (E_RNA) where: Base-Base interactions energy: -358.484 where: short stacking energy: -150.044 Base-Backbone interact. energy: -1.026 local terms energy: -211.089905 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -46.365 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: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -450.756835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.756835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.756835 (E_RNA) where: Base-Base interactions energy: -280.026 where: short stacking energy: -134.618 Base-Backbone interact. energy: -0.238 local terms energy: -170.492215 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -25.759 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: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -417.990672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.990672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.990672 (E_RNA) where: Base-Base interactions energy: -232.604 where: short stacking energy: -120.066 Base-Backbone interact. energy: -0.932 local terms energy: -184.454633 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -29.623 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: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -310.280853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.280853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.280853 (E_RNA) where: Base-Base interactions energy: -164.623 where: short stacking energy: -92.179 Base-Backbone interact. energy: -1.001 local terms energy: -144.657186 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -10.805 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: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -205.217149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.217149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.217149 (E_RNA) where: Base-Base interactions energy: -85.478 where: short stacking energy: -59.774 Base-Backbone interact. energy: 4.151 local terms energy: -123.890387 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: 11.261 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: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -776.063058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.063058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.063058 (E_RNA) where: Base-Base interactions energy: -530.534 where: short stacking energy: -223.899 Base-Backbone interact. energy: -1.312 local terms energy: -244.216920 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -51.437 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -68.647 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: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -720.084166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.084166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.084166 (E_RNA) where: Base-Base interactions energy: -475.275 where: short stacking energy: -211.434 Base-Backbone interact. energy: -0.371 local terms energy: -244.437983 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -60.769 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: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -689.733003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.733003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.733003 (E_RNA) where: Base-Base interactions energy: -470.307 where: short stacking energy: -210.973 Base-Backbone interact. energy: -0.578 local terms energy: -218.847505 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -56.483 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: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -694.715888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.715888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.715888 (E_RNA) where: Base-Base interactions energy: -465.699 where: short stacking energy: -214.351 Base-Backbone interact. energy: 0.108 local terms energy: -229.125192 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -53.353 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -59.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -663.028565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.028565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.028565 (E_RNA) where: Base-Base interactions energy: -443.742 where: short stacking energy: -191.642 Base-Backbone interact. energy: -2.805 local terms energy: -216.481350 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -60.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -556.386964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.386964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.386964 (E_RNA) where: Base-Base interactions energy: -374.712 where: short stacking energy: -164.371 Base-Backbone interact. energy: -1.102 local terms energy: -180.573642 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -489.081158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.081158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.081158 (E_RNA) where: Base-Base interactions energy: -322.957 where: short stacking energy: -161.022 Base-Backbone interact. energy: 2.526 local terms energy: -168.650042 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -386.864241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.864241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.864241 (E_RNA) where: Base-Base interactions energy: -240.249 where: short stacking energy: -115.496 Base-Backbone interact. energy: -0.993 local terms energy: -145.622391 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -16.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -295.935443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.935443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.935443 (E_RNA) where: Base-Base interactions energy: -158.539 where: short stacking energy: -80.036 Base-Backbone interact. energy: -0.823 local terms energy: -136.573199 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -7.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -194.704350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.704350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.704350 (E_RNA) where: Base-Base interactions energy: -65.778 where: short stacking energy: -55.258 Base-Backbone interact. energy: -0.997 local terms energy: -127.929599 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: 11.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -782.701594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.701594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.701594 (E_RNA) where: Base-Base interactions energy: -535.340 where: short stacking energy: -234.918 Base-Backbone interact. energy: -1.594 local terms energy: -245.767822 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -68.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -727.813950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.813950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.813950 (E_RNA) where: Base-Base interactions energy: -498.739 where: short stacking energy: -244.800 Base-Backbone interact. energy: 0.439 local terms energy: -229.514388 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -34.729 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: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -707.982266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.982266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.982266 (E_RNA) where: Base-Base interactions energy: -478.006 where: short stacking energy: -215.181 Base-Backbone interact. energy: -0.875 local terms energy: -229.100636 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -59.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -695.853950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.853950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.853950 (E_RNA) where: Base-Base interactions energy: -454.386 where: short stacking energy: -184.319 Base-Backbone interact. energy: -0.403 local terms energy: -241.064472 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -62.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -688.249810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.249810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.249810 (E_RNA) where: Base-Base interactions energy: -463.958 where: short stacking energy: -207.013 Base-Backbone interact. energy: -1.830 local terms energy: -222.461772 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -58.953 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: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -555.349420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.349420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.349420 (E_RNA) where: Base-Base interactions energy: -352.618 where: short stacking energy: -168.982 Base-Backbone interact. energy: -0.871 local terms energy: -201.860217 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -470.580577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.580577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.580577 (E_RNA) where: Base-Base interactions energy: -286.260 where: short stacking energy: -137.054 Base-Backbone interact. energy: 0.067 local terms energy: -184.386915 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -407.112712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.112712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.112712 (E_RNA) where: Base-Base interactions energy: -261.543 where: short stacking energy: -123.650 Base-Backbone interact. energy: 5.055 local terms energy: -150.624722 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -16.506 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: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -299.567051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.567051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.567051 (E_RNA) where: Base-Base interactions energy: -145.503 where: short stacking energy: -85.906 Base-Backbone interact. energy: -0.456 local terms energy: -153.607212 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -11.740 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: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -204.953053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.953053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.953053 (E_RNA) where: Base-Base interactions energy: -84.457 where: short stacking energy: -54.199 Base-Backbone interact. energy: 2.627 local terms energy: -123.122808 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: 0.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -767.910250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.910250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.910250 (E_RNA) where: Base-Base interactions energy: -521.982 where: short stacking energy: -231.937 Base-Backbone interact. energy: -0.726 local terms energy: -245.201707 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -63.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -734.971046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.971046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.971046 (E_RNA) where: Base-Base interactions energy: -496.714 where: short stacking energy: -228.018 Base-Backbone interact. energy: -0.382 local terms energy: -237.875737 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -65.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -688.202729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.202729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.202729 (E_RNA) where: Base-Base interactions energy: -469.317 where: short stacking energy: -213.564 Base-Backbone interact. energy: -0.877 local terms energy: -218.008697 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -55.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -689.896936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.896936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.896936 (E_RNA) where: Base-Base interactions energy: -468.803 where: short stacking energy: -193.878 Base-Backbone interact. energy: -1.033 local terms energy: -220.060777 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -60.741 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: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -671.624198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.624198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.624198 (E_RNA) where: Base-Base interactions energy: -446.899 where: short stacking energy: -190.188 Base-Backbone interact. energy: -1.734 local terms energy: -222.991574 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -64.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -574.166206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.166206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.166206 (E_RNA) where: Base-Base interactions energy: -362.302 where: short stacking energy: -182.529 Base-Backbone interact. energy: -2.153 local terms energy: -209.711447 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -49.109 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: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -466.297709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.297709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.297709 (E_RNA) where: Base-Base interactions energy: -302.989 where: short stacking energy: -143.743 Base-Backbone interact. energy: 1.127 local terms energy: -164.436239 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -417.153574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.153574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.153574 (E_RNA) where: Base-Base interactions energy: -264.852 where: short stacking energy: -128.690 Base-Backbone interact. energy: 1.073 local terms energy: -153.374141 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -25.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -276.336804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.336804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.336804 (E_RNA) where: Base-Base interactions energy: -141.699 where: short stacking energy: -84.220 Base-Backbone interact. energy: -0.424 local terms energy: -134.213889 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -4.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -230.937236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.937236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.937236 (E_RNA) where: Base-Base interactions energy: -99.279 where: short stacking energy: -69.016 Base-Backbone interact. energy: -1.678 local terms energy: -129.980372 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -14.384 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: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -776.923811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.923811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.923811 (E_RNA) where: Base-Base interactions energy: -525.639 where: short stacking energy: -248.627 Base-Backbone interact. energy: 0.225 local terms energy: -251.510015 where: bonds (distance) C4'-P energy: -51.402 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -31.504 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: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -718.506954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.506954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.506954 (E_RNA) where: Base-Base interactions energy: -499.234 where: short stacking energy: -229.905 Base-Backbone interact. energy: 1.087 local terms energy: -220.359815 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -61.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -699.941166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.941166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.941166 (E_RNA) where: Base-Base interactions energy: -468.474 where: short stacking energy: -222.926 Base-Backbone interact. energy: -0.622 local terms energy: -230.845238 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -63.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -694.881311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.881311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.881311 (E_RNA) where: Base-Base interactions energy: -470.680 where: short stacking energy: -206.810 Base-Backbone interact. energy: 0.191 local terms energy: -224.392756 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -57.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -658.824089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.824089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.824089 (E_RNA) where: Base-Base interactions energy: -441.527 where: short stacking energy: -194.175 Base-Backbone interact. energy: -0.449 local terms energy: -216.848522 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -59.939 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: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -561.563706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.563706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.563706 (E_RNA) where: Base-Base interactions energy: -368.931 where: short stacking energy: -172.093 Base-Backbone interact. energy: -1.161 local terms energy: -191.471103 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -46.219 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: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -451.114693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.114693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.114693 (E_RNA) where: Base-Base interactions energy: -291.351 where: short stacking energy: -133.347 Base-Backbone interact. energy: -2.070 local terms energy: -157.694170 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -438.785979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.785979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.785979 (E_RNA) where: Base-Base interactions energy: -281.289 where: short stacking energy: -140.859 Base-Backbone interact. energy: -0.866 local terms energy: -156.630271 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -16.457 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: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -288.446016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.446016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.446016 (E_RNA) where: Base-Base interactions energy: -131.790 where: short stacking energy: -85.675 Base-Backbone interact. energy: 0.676 local terms energy: -157.331327 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -195.412267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.412267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.412267 (E_RNA) where: Base-Base interactions energy: -95.476 where: short stacking energy: -77.122 Base-Backbone interact. energy: -1.032 local terms energy: -98.904490 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: 8.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -785.163026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.163026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.163026 (E_RNA) where: Base-Base interactions energy: -533.425 where: short stacking energy: -238.330 Base-Backbone interact. energy: -1.815 local terms energy: -249.923249 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -53.909 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -65.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -746.600701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.600701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.600701 (E_RNA) where: Base-Base interactions energy: -508.097 where: short stacking energy: -246.464 Base-Backbone interact. energy: -0.253 local terms energy: -238.251300 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -72.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -701.875831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.875831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.875831 (E_RNA) where: Base-Base interactions energy: -470.487 where: short stacking energy: -208.646 Base-Backbone interact. energy: 0.833 local terms energy: -232.222606 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -64.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -682.205752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.205752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.205752 (E_RNA) where: Base-Base interactions energy: -460.338 where: short stacking energy: -211.982 Base-Backbone interact. energy: 0.294 local terms energy: -222.161755 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -51.143 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: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -589.952427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.952427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.952427 (E_RNA) where: Base-Base interactions energy: -371.192 where: short stacking energy: -191.721 Base-Backbone interact. energy: -1.287 local terms energy: -217.473602 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -55.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -626.737726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.737726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.737726 (E_RNA) where: Base-Base interactions energy: -417.270 where: short stacking energy: -174.946 Base-Backbone interact. energy: -2.058 local terms energy: -207.409157 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -458.187552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.187552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.187552 (E_RNA) where: Base-Base interactions energy: -297.851 where: short stacking energy: -142.596 Base-Backbone interact. energy: -1.639 local terms energy: -158.697772 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -399.481410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.481410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.481410 (E_RNA) where: Base-Base interactions energy: -234.991 where: short stacking energy: -116.368 Base-Backbone interact. energy: 2.310 local terms energy: -166.800593 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -289.764768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.764768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.764768 (E_RNA) where: Base-Base interactions energy: -141.038 where: short stacking energy: -74.829 Base-Backbone interact. energy: -0.888 local terms energy: -147.838086 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: 0.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -203.010903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.010903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.010903 (E_RNA) where: Base-Base interactions energy: -78.423 where: short stacking energy: -57.159 Base-Backbone interact. energy: -0.529 local terms energy: -124.058885 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: 3.655 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: 457 Temperature: 0.900000 Total energy: -792.722038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.722038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.722038 (E_RNA) where: Base-Base interactions energy: -536.033 where: short stacking energy: -247.627 Base-Backbone interact. energy: -1.106 local terms energy: -255.582959 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -40.491 tors. eta vs tors. theta energy: -70.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -750.751416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.751416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.751416 (E_RNA) where: Base-Base interactions energy: -503.073 where: short stacking energy: -245.246 Base-Backbone interact. energy: 0.402 local terms energy: -248.080354 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -70.990 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: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -732.900813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.900813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.900813 (E_RNA) where: Base-Base interactions energy: -504.642 where: short stacking energy: -214.463 Base-Backbone interact. energy: -0.336 local terms energy: -227.922755 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -66.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -572.038629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.038629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.038629 (E_RNA) where: Base-Base interactions energy: -359.687 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.252 local terms energy: -212.099282 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -665.698219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.698219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.698219 (E_RNA) where: Base-Base interactions energy: -443.594 where: short stacking energy: -199.645 Base-Backbone interact. energy: 0.690 local terms energy: -222.793364 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -59.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -639.192031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.192031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.192031 (E_RNA) where: Base-Base interactions energy: -432.210 where: short stacking energy: -188.628 Base-Backbone interact. energy: -0.578 local terms energy: -206.404452 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -55.046 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: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -414.835783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.835783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.835783 (E_RNA) where: Base-Base interactions energy: -250.244 where: short stacking energy: -114.420 Base-Backbone interact. energy: -1.788 local terms energy: -162.803603 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -399.598720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.598720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.598720 (E_RNA) where: Base-Base interactions energy: -227.967 where: short stacking energy: -106.940 Base-Backbone interact. energy: 0.587 local terms energy: -172.218661 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -14.421 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: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -310.072903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.072903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.072903 (E_RNA) where: Base-Base interactions energy: -182.837 where: short stacking energy: -92.816 Base-Backbone interact. energy: -1.694 local terms energy: -125.542221 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -4.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -202.235448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.235448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.235448 (E_RNA) where: Base-Base interactions energy: -70.044 where: short stacking energy: -39.659 Base-Backbone interact. energy: -3.059 local terms energy: -129.131842 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -1.383 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: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -801.811498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.811498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.811498 (E_RNA) where: Base-Base interactions energy: -540.514 where: short stacking energy: -238.992 Base-Backbone interact. energy: -1.591 local terms energy: -259.706617 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -66.308 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: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -739.663660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.663660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.663660 (E_RNA) where: Base-Base interactions energy: -487.628 where: short stacking energy: -225.967 Base-Backbone interact. energy: -2.049 local terms energy: -249.986331 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -59.045 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -69.671 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: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -721.203019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.203019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.203019 (E_RNA) where: Base-Base interactions energy: -486.235 where: short stacking energy: -210.095 Base-Backbone interact. energy: -0.747 local terms energy: -234.220559 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -69.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -606.201902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.201902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.201902 (E_RNA) where: Base-Base interactions energy: -408.735 where: short stacking energy: -175.654 Base-Backbone interact. energy: -1.540 local terms energy: -195.926339 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -648.979627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.979627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.979627 (E_RNA) where: Base-Base interactions energy: -447.349 where: short stacking energy: -197.801 Base-Backbone interact. energy: -1.023 local terms energy: -200.607091 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -638.499498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.499498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.499498 (E_RNA) where: Base-Base interactions energy: -420.938 where: short stacking energy: -197.257 Base-Backbone interact. energy: -0.066 local terms energy: -217.495147 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -55.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -452.365871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.365871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.365871 (E_RNA) where: Base-Base interactions energy: -264.660 where: short stacking energy: -140.734 Base-Backbone interact. energy: -0.955 local terms energy: -186.750795 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -409.760529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.760529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.760529 (E_RNA) where: Base-Base interactions energy: -248.231 where: short stacking energy: -115.538 Base-Backbone interact. energy: -0.272 local terms energy: -161.257555 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -21.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -325.174094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.174094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.174094 (E_RNA) where: Base-Base interactions energy: -162.831 where: short stacking energy: -88.813 Base-Backbone interact. energy: -0.702 local terms energy: -161.641084 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -15.280 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: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -202.654751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.654751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.654751 (E_RNA) where: Base-Base interactions energy: -87.886 where: short stacking energy: -57.868 Base-Backbone interact. energy: 1.307 local terms energy: -116.075994 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: 4.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -778.422280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.422280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.422280 (E_RNA) where: Base-Base interactions energy: -537.719 where: short stacking energy: -228.727 Base-Backbone interact. energy: -2.101 local terms energy: -238.602716 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -62.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -724.370079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.370079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.370079 (E_RNA) where: Base-Base interactions energy: -476.911 where: short stacking energy: -217.364 Base-Backbone interact. energy: -0.464 local terms energy: -246.995366 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -69.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -730.690300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.690300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.690300 (E_RNA) where: Base-Base interactions energy: -485.148 where: short stacking energy: -243.453 Base-Backbone interact. energy: -1.943 local terms energy: -243.599185 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -51.331 flat angles P-C4'-P energy: -37.736 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: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -662.448497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.448497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.448497 (E_RNA) where: Base-Base interactions energy: -441.595 where: short stacking energy: -193.332 Base-Backbone interact. energy: -1.142 local terms energy: -219.711368 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -57.447 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: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -592.398952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.398952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.398952 (E_RNA) where: Base-Base interactions energy: -380.463 where: short stacking energy: -189.462 Base-Backbone interact. energy: -0.951 local terms energy: -210.985240 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -611.196274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.196274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.196274 (E_RNA) where: Base-Base interactions energy: -409.864 where: short stacking energy: -195.898 Base-Backbone interact. energy: -0.128 local terms energy: -201.203857 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -50.780 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: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -477.373085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.373085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.373085 (E_RNA) where: Base-Base interactions energy: -278.339 where: short stacking energy: -137.876 Base-Backbone interact. energy: -0.129 local terms energy: -198.904421 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -349.518659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.518659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.518659 (E_RNA) where: Base-Base interactions energy: -209.489 where: short stacking energy: -111.578 Base-Backbone interact. energy: -0.159 local terms energy: -139.870988 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -14.169 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: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -407.462288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.462288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.462288 (E_RNA) where: Base-Base interactions energy: -246.844 where: short stacking energy: -121.805 Base-Backbone interact. energy: 0.007 local terms energy: -160.625327 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -223.945253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.945253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.945253 (E_RNA) where: Base-Base interactions energy: -97.316 where: short stacking energy: -78.602 Base-Backbone interact. energy: 0.641 local terms energy: -127.270270 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -5.547 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: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -771.461640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.461640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.461640 (E_RNA) where: Base-Base interactions energy: -522.374 where: short stacking energy: -230.548 Base-Backbone interact. energy: -1.249 local terms energy: -247.838954 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -64.520 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: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -722.955437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.955437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.955437 (E_RNA) where: Base-Base interactions energy: -497.550 where: short stacking energy: -209.567 Base-Backbone interact. energy: -1.681 local terms energy: -223.724940 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -60.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -689.223781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.223781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.223781 (E_RNA) where: Base-Base interactions energy: -458.767 where: short stacking energy: -189.581 Base-Backbone interact. energy: -2.544 local terms energy: -227.912224 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -55.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -702.329522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.329522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.329522 (E_RNA) where: Base-Base interactions energy: -483.452 where: short stacking energy: -220.767 Base-Backbone interact. energy: -0.896 local terms energy: -217.981571 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -63.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -654.072537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.072537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.072537 (E_RNA) where: Base-Base interactions energy: -439.442 where: short stacking energy: -212.055 Base-Backbone interact. energy: 1.006 local terms energy: -215.636558 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -58.655 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: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -562.177895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.177895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.177895 (E_RNA) where: Base-Base interactions energy: -375.750 where: short stacking energy: -180.673 Base-Backbone interact. energy: -0.498 local terms energy: -185.930739 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -482.597993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.597993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.597993 (E_RNA) where: Base-Base interactions energy: -293.306 where: short stacking energy: -150.775 Base-Backbone interact. energy: -2.175 local terms energy: -187.117202 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -32.551 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: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -387.361160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.361160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.361160 (E_RNA) where: Base-Base interactions energy: -245.539 where: short stacking energy: -119.324 Base-Backbone interact. energy: -1.514 local terms energy: -140.308300 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -14.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -379.946282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.946282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.946282 (E_RNA) where: Base-Base interactions energy: -219.122 where: short stacking energy: -108.427 Base-Backbone interact. energy: -0.215 local terms energy: -160.609742 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -227.436376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.436376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.436376 (E_RNA) where: Base-Base interactions energy: -81.991 where: short stacking energy: -62.673 Base-Backbone interact. energy: 1.259 local terms energy: -146.704728 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -2.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -764.366646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.366646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.366646 (E_RNA) where: Base-Base interactions energy: -528.424 where: short stacking energy: -231.288 Base-Backbone interact. energy: -1.474 local terms energy: -234.468719 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -65.144 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: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -724.251056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.251056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.251056 (E_RNA) where: Base-Base interactions energy: -486.403 where: short stacking energy: -207.497 Base-Backbone interact. energy: -0.824 local terms energy: -237.024292 where: bonds (distance) C4'-P energy: -48.240 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -45.811 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -62.455 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: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -669.785303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.785303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.785303 (E_RNA) where: Base-Base interactions energy: -465.082 where: short stacking energy: -194.633 Base-Backbone interact. energy: 1.053 local terms energy: -205.756575 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -48.544 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: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -674.095071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.095071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.095071 (E_RNA) where: Base-Base interactions energy: -450.335 where: short stacking energy: -208.579 Base-Backbone interact. energy: -0.147 local terms energy: -223.612961 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -58.658 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: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -666.858076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.858076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.858076 (E_RNA) where: Base-Base interactions energy: -459.496 where: short stacking energy: -213.958 Base-Backbone interact. energy: 0.487 local terms energy: -207.849184 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -58.796 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: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -496.856337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.856337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.856337 (E_RNA) where: Base-Base interactions energy: -304.048 where: short stacking energy: -145.168 Base-Backbone interact. energy: -0.249 local terms energy: -192.558838 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -24.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -545.156688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.156688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.156688 (E_RNA) where: Base-Base interactions energy: -348.858 where: short stacking energy: -170.556 Base-Backbone interact. energy: -0.451 local terms energy: -195.847616 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -380.017860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.017860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.017860 (E_RNA) where: Base-Base interactions energy: -206.412 where: short stacking energy: -129.292 Base-Backbone interact. energy: -0.576 local terms energy: -173.030415 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -21.238 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: 461 Temperature: 1.300000 Total energy: -410.380432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.380432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.380432 (E_RNA) where: Base-Base interactions energy: -247.126 where: short stacking energy: -117.220 Base-Backbone interact. energy: -0.712 local terms energy: -162.542398 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -227.793094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.793094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.793094 (E_RNA) where: Base-Base interactions energy: -106.748 where: short stacking energy: -78.413 Base-Backbone interact. energy: -1.327 local terms energy: -119.718355 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: 7.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -768.499201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.499201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.499201 (E_RNA) where: Base-Base interactions energy: -519.938 where: short stacking energy: -239.394 Base-Backbone interact. energy: -0.519 local terms energy: -248.042602 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -54.086 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -63.497 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: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -725.304264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.304264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.304264 (E_RNA) where: Base-Base interactions energy: -484.691 where: short stacking energy: -203.064 Base-Backbone interact. energy: -0.793 local terms energy: -239.820921 where: bonds (distance) C4'-P energy: -49.215 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -61.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -698.724635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.724635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.724635 (E_RNA) where: Base-Base interactions energy: -468.873 where: short stacking energy: -214.966 Base-Backbone interact. energy: -1.013 local terms energy: -228.839088 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -58.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -680.781841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.781841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.781841 (E_RNA) where: Base-Base interactions energy: -477.210 where: short stacking energy: -212.312 Base-Backbone interact. energy: -1.022 local terms energy: -202.550116 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -60.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -687.898089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.898089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.898089 (E_RNA) where: Base-Base interactions energy: -471.172 where: short stacking energy: -214.822 Base-Backbone interact. energy: 1.351 local terms energy: -218.076731 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -53.333 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -56.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -494.588237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.588237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.588237 (E_RNA) where: Base-Base interactions energy: -315.325 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.774 local terms energy: -178.489094 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -31.451 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: 462 Temperature: 1.200000 Total energy: -547.516517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.516517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.516517 (E_RNA) where: Base-Base interactions energy: -359.704 where: short stacking energy: -169.412 Base-Backbone interact. energy: 5.736 local terms energy: -193.548789 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -382.928716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.928716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.928716 (E_RNA) where: Base-Base interactions energy: -215.337 where: short stacking energy: -126.372 Base-Backbone interact. energy: 1.013 local terms energy: -168.605231 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -341.650879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.650879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.650879 (E_RNA) where: Base-Base interactions energy: -186.441 where: short stacking energy: -103.302 Base-Backbone interact. energy: 0.082 local terms energy: -155.292503 where: bonds (distance) C4'-P energy: -49.209 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -18.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -211.263237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.263237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.263237 (E_RNA) where: Base-Base interactions energy: -70.622 where: short stacking energy: -68.840 Base-Backbone interact. energy: 3.548 local terms energy: -144.189744 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -1.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -778.311640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.311640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.311640 (E_RNA) where: Base-Base interactions energy: -524.815 where: short stacking energy: -236.028 Base-Backbone interact. energy: -0.285 local terms energy: -253.210992 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -52.638 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -69.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -729.568175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.568175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.568175 (E_RNA) where: Base-Base interactions energy: -484.439 where: short stacking energy: -214.497 Base-Backbone interact. energy: -4.897 local terms energy: -240.232384 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -63.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -721.405085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.405085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.405085 (E_RNA) where: Base-Base interactions energy: -493.183 where: short stacking energy: -212.101 Base-Backbone interact. energy: 0.584 local terms energy: -228.806576 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -60.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -662.506435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.506435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.506435 (E_RNA) where: Base-Base interactions energy: -445.971 where: short stacking energy: -183.335 Base-Backbone interact. energy: 0.158 local terms energy: -216.693327 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -57.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -660.736583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.736583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.736583 (E_RNA) where: Base-Base interactions energy: -449.193 where: short stacking energy: -207.020 Base-Backbone interact. energy: -1.061 local terms energy: -210.481909 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -55.635 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: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -580.245087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.245087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.245087 (E_RNA) where: Base-Base interactions energy: -373.845 where: short stacking energy: -167.753 Base-Backbone interact. energy: -1.490 local terms energy: -204.909788 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -523.505189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.505189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.505189 (E_RNA) where: Base-Base interactions energy: -334.788 where: short stacking energy: -163.471 Base-Backbone interact. energy: -1.950 local terms energy: -186.766373 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -375.579735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.579735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.579735 (E_RNA) where: Base-Base interactions energy: -212.295 where: short stacking energy: -126.029 Base-Backbone interact. energy: -0.900 local terms energy: -162.384639 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -17.668 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: 463 Temperature: 1.300000 Total energy: -299.672955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.672955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.672955 (E_RNA) where: Base-Base interactions energy: -163.954 where: short stacking energy: -86.765 Base-Backbone interact. energy: 1.495 local terms energy: -137.213390 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -2.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -195.091625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.091625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.091625 (E_RNA) where: Base-Base interactions energy: -65.972 where: short stacking energy: -54.196 Base-Backbone interact. energy: 0.896 local terms energy: -130.015531 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: 9.090 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: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -787.609082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.609082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.609082 (E_RNA) where: Base-Base interactions energy: -554.359 where: short stacking energy: -240.654 Base-Backbone interact. energy: -1.451 local terms energy: -231.799112 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -33.501 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: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -732.633561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.633561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.633561 (E_RNA) where: Base-Base interactions energy: -493.297 where: short stacking energy: -231.184 Base-Backbone interact. energy: -0.541 local terms energy: -238.795958 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -51.425 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -62.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -688.173774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.173774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.173774 (E_RNA) where: Base-Base interactions energy: -461.810 where: short stacking energy: -203.646 Base-Backbone interact. energy: -0.943 local terms energy: -225.420256 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -61.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -690.256713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.256713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.256713 (E_RNA) where: Base-Base interactions energy: -459.737 where: short stacking energy: -186.539 Base-Backbone interact. energy: -0.105 local terms energy: -230.415128 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -58.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -681.698743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.698743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.698743 (E_RNA) where: Base-Base interactions energy: -461.792 where: short stacking energy: -211.887 Base-Backbone interact. energy: -1.886 local terms energy: -218.020961 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -62.051 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: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -565.641080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.641080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.641080 (E_RNA) where: Base-Base interactions energy: -362.587 where: short stacking energy: -175.300 Base-Backbone interact. energy: -0.444 local terms energy: -202.609320 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -26.712 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: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -510.048249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.048249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.048249 (E_RNA) where: Base-Base interactions energy: -315.387 where: short stacking energy: -136.008 Base-Backbone interact. energy: -1.317 local terms energy: -193.343607 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -364.301003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.301003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.301003 (E_RNA) where: Base-Base interactions energy: -193.309 where: short stacking energy: -122.599 Base-Backbone interact. energy: 0.797 local terms energy: -171.788755 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -31.568 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: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -300.346662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.346662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.346662 (E_RNA) where: Base-Base interactions energy: -168.184 where: short stacking energy: -104.158 Base-Backbone interact. energy: 3.375 local terms energy: -135.537857 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -12.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -221.674890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.674890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.674890 (E_RNA) where: Base-Base interactions energy: -81.979 where: short stacking energy: -66.218 Base-Backbone interact. energy: -1.680 local terms energy: -138.015796 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -28.189 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: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -769.155405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.155405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.155405 (E_RNA) where: Base-Base interactions energy: -525.775 where: short stacking energy: -229.503 Base-Backbone interact. energy: -2.603 local terms energy: -240.777823 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -55.447 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -64.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -747.022168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.022168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.022168 (E_RNA) where: Base-Base interactions energy: -491.876 where: short stacking energy: -240.544 Base-Backbone interact. energy: -0.659 local terms energy: -254.486965 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -57.100 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -71.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -707.419868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.419868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.419868 (E_RNA) where: Base-Base interactions energy: -485.778 where: short stacking energy: -226.609 Base-Backbone interact. energy: -0.696 local terms energy: -220.945200 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -66.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -713.198733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.198733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.198733 (E_RNA) where: Base-Base interactions energy: -478.791 where: short stacking energy: -203.395 Base-Backbone interact. energy: -0.982 local terms energy: -233.426403 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -41.859 tors. eta vs tors. theta energy: -59.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -700.331269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.331269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.331269 (E_RNA) where: Base-Base interactions energy: -470.259 where: short stacking energy: -201.066 Base-Backbone interact. energy: -0.932 local terms energy: -229.140342 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -34.445 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: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -580.821593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.821593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.821593 (E_RNA) where: Base-Base interactions energy: -372.855 where: short stacking energy: -183.148 Base-Backbone interact. energy: -1.040 local terms energy: -206.926356 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -508.560955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.560955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.560955 (E_RNA) where: Base-Base interactions energy: -325.472 where: short stacking energy: -148.243 Base-Backbone interact. energy: -0.874 local terms energy: -182.214796 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -312.754201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.754201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.754201 (E_RNA) where: Base-Base interactions energy: -167.210 where: short stacking energy: -92.151 Base-Backbone interact. energy: -0.434 local terms energy: -145.109719 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -11.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -374.274968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.274968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.274968 (E_RNA) where: Base-Base interactions energy: -203.442 where: short stacking energy: -104.479 Base-Backbone interact. energy: -0.819 local terms energy: -170.013607 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -22.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -220.647465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.647465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.647465 (E_RNA) where: Base-Base interactions energy: -90.817 where: short stacking energy: -76.304 Base-Backbone interact. energy: 0.849 local terms energy: -130.679359 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -4.255 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) out arg RESULTS//1/IDI2-AS1_HuR_2-a177057c_01 DONE DONE