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/professor-e9f1f7e9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-e9f1f7e9/inputs/seq.fa: 1 curr_seq: _GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/professor-e9f1f7e9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-e9f1f7e9/inputs/seq.fa: 1 curr_seq: _GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/professor-e9f1f7e9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-e9f1f7e9/inputs/seq.fa: 1 curr_seq: _GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/professor-e9f1f7e9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-e9f1f7e9/inputs/seq.fa: 1 curr_seq: _GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/professor-e9f1f7e9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-e9f1f7e9/inputs/seq.fa: 1 curr_seq: _GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/professor-e9f1f7e9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-e9f1f7e9/inputs/seq.fa: 1 curr_seq: _GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/professor-e9f1f7e9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-e9f1f7e9/inputs/seq.fa: 1 curr_seq: _GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/professor-e9f1f7e9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-e9f1f7e9/inputs/seq.fa: 1 curr_seq: _GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/professor-e9f1f7e9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-e9f1f7e9/inputs/seq.fa: 1 curr_seq: _GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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/professor-e9f1f7e9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-e9f1f7e9/inputs/seq.fa: 1 curr_seq: _GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGAAUUCGAGCUCCCACAGUACUCCCACAGUAGGCUGAGU 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 41 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 41.000000 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: -163.108981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.108981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.108981 (E_RNA) where: Base-Base interactions energy: -3.173 where: short stacking energy: -3.173 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -163.108981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.108981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.108981 (E_RNA) where: Base-Base interactions energy: -3.173 where: short stacking energy: -3.173 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -163.108981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.108981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.108981 (E_RNA) where: Base-Base interactions energy: -3.173 where: short stacking energy: -3.173 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -163.108981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.108981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.108981 (E_RNA) where: Base-Base interactions energy: -3.173 where: short stacking energy: -3.173 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -163.108981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.108981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.108981 (E_RNA) where: Base-Base interactions energy: -3.173 where: short stacking energy: -3.173 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -163.108981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.108981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.108981 (E_RNA) where: Base-Base interactions energy: -3.173 where: short stacking energy: -3.173 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -163.108981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.108981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.108981 (E_RNA) where: Base-Base interactions energy: -3.173 where: short stacking energy: -3.173 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -163.108981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.108981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.108981 (E_RNA) where: Base-Base interactions energy: -3.173 where: short stacking energy: -3.173 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -163.108981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.108981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.108981 (E_RNA) where: Base-Base interactions energy: -3.173 where: short stacking energy: -3.173 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -163.108981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.108981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.108981 (E_RNA) where: Base-Base interactions energy: -3.173 where: short stacking energy: -3.173 Base-Backbone interact. energy: -0.000 local terms energy: -159.935556 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -242.813031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.813031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.813031 (E_RNA) where: Base-Base interactions energy: -111.950 where: short stacking energy: -111.950 Base-Backbone interact. energy: -0.015 local terms energy: -130.848629 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -30.559 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -224.130876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.130876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.130876 (E_RNA) where: Base-Base interactions energy: -98.849 where: short stacking energy: -98.529 Base-Backbone interact. energy: -0.270 local terms energy: -125.012153 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -27.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -227.367519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.367519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.367519 (E_RNA) where: Base-Base interactions energy: -98.855 where: short stacking energy: -98.855 Base-Backbone interact. energy: -0.005 local terms energy: -128.507301 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -25.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -199.386585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.386585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.386585 (E_RNA) where: Base-Base interactions energy: -90.735 where: short stacking energy: -71.541 Base-Backbone interact. energy: -0.290 local terms energy: -108.361884 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -9.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -204.991525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.991525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.991525 (E_RNA) where: Base-Base interactions energy: -88.954 where: short stacking energy: -78.878 Base-Backbone interact. energy: -0.187 local terms energy: -115.851082 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -15.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -185.626975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.626975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.626975 (E_RNA) where: Base-Base interactions energy: -95.686 where: short stacking energy: -56.941 Base-Backbone interact. energy: -1.482 local terms energy: -88.459475 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -0.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -165.986244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.986244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.986244 (E_RNA) where: Base-Base interactions energy: -23.044 where: short stacking energy: -23.044 Base-Backbone interact. energy: -0.000 local terms energy: -142.942210 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -31.352 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -180.895638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.895638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.895638 (E_RNA) where: Base-Base interactions energy: -89.397 where: short stacking energy: -47.466 Base-Backbone interact. energy: 0.608 local terms energy: -92.106375 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -1.807 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -162.013578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.013578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.013578 (E_RNA) where: Base-Base interactions energy: -3.173 where: short stacking energy: -3.173 Base-Backbone interact. energy: -0.000 local terms energy: -158.840152 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -17.637 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -162.130598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.130598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.130598 (E_RNA) where: Base-Base interactions energy: -3.173 where: short stacking energy: -3.173 Base-Backbone interact. energy: -0.000 local terms energy: -158.957171 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -17.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -274.482513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.482513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.482513 (E_RNA) where: Base-Base interactions energy: -132.482 where: short stacking energy: -128.263 Base-Backbone interact. energy: -0.071 local terms energy: -141.929708 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -273.416354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.416354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.416354 (E_RNA) where: Base-Base interactions energy: -135.631 where: short stacking energy: -112.249 Base-Backbone interact. energy: -0.011 local terms energy: -137.774069 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -262.301310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.301310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.301310 (E_RNA) where: Base-Base interactions energy: -140.444 where: short stacking energy: -93.870 Base-Backbone interact. energy: -0.283 local terms energy: -121.574311 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -23.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -324.591174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.591174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.591174 (E_RNA) where: Base-Base interactions energy: -208.877 where: short stacking energy: -88.299 Base-Backbone interact. energy: 1.734 local terms energy: -117.447741 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -202.714347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.714347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.714347 (E_RNA) where: Base-Base interactions energy: -96.061 where: short stacking energy: -87.106 Base-Backbone interact. energy: -0.056 local terms energy: -106.597305 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -15.822 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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -207.336912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.336912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.336912 (E_RNA) where: Base-Base interactions energy: -113.485 where: short stacking energy: -52.957 Base-Backbone interact. energy: -0.738 local terms energy: -93.114249 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -1.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -155.422294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.422294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.422294 (E_RNA) where: Base-Base interactions energy: -81.896 where: short stacking energy: -39.641 Base-Backbone interact. energy: -0.698 local terms energy: -72.828613 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: 1.009 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -167.672223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.672223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.672223 (E_RNA) where: Base-Base interactions energy: -90.132 where: short stacking energy: -37.677 Base-Backbone interact. energy: 0.606 local terms energy: -78.146427 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: 7.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -213.209680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.209680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.209680 (E_RNA) where: Base-Base interactions energy: -121.338 where: short stacking energy: -59.276 Base-Backbone interact. energy: 0.343 local terms energy: -92.214747 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -7.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -136.438673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.438673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.438673 (E_RNA) where: Base-Base interactions energy: -53.111 where: short stacking energy: -38.291 Base-Backbone interact. energy: 0.261 local terms energy: -83.589236 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -1.484 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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -268.868569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.868569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.868569 (E_RNA) where: Base-Base interactions energy: -122.233 where: short stacking energy: -112.050 Base-Backbone interact. energy: -0.037 local terms energy: -146.598666 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -33.939 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: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -285.542420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.542420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.542420 (E_RNA) where: Base-Base interactions energy: -164.156 where: short stacking energy: -107.948 Base-Backbone interact. energy: -0.461 local terms energy: -120.925722 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -24.650 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -341.100198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.100198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.100198 (E_RNA) where: Base-Base interactions energy: -217.123 where: short stacking energy: -105.260 Base-Backbone interact. energy: -2.421 local terms energy: -121.555991 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -309.184298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.184298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.184298 (E_RNA) where: Base-Base interactions energy: -194.499 where: short stacking energy: -110.878 Base-Backbone interact. energy: -0.143 local terms energy: -114.542346 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -22.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -250.041444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.041444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.041444 (E_RNA) where: Base-Base interactions energy: -147.684 where: short stacking energy: -78.613 Base-Backbone interact. energy: -0.653 local terms energy: -101.705071 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -13.231 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: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -210.716913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.716913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.716913 (E_RNA) where: Base-Base interactions energy: -115.137 where: short stacking energy: -61.046 Base-Backbone interact. energy: -0.518 local terms energy: -95.061486 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -8.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -160.562304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.562304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.562304 (E_RNA) where: Base-Base interactions energy: -63.138 where: short stacking energy: -52.739 Base-Backbone interact. energy: -0.534 local terms energy: -96.890497 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -6.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -177.858575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.858575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.858575 (E_RNA) where: Base-Base interactions energy: -85.710 where: short stacking energy: -53.883 Base-Backbone interact. energy: 1.151 local terms energy: -93.299909 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -12.141 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: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -227.034086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.034086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.034086 (E_RNA) where: Base-Base interactions energy: -123.872 where: short stacking energy: -68.969 Base-Backbone interact. energy: -0.851 local terms energy: -102.311489 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -11.019 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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -161.651866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.651866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.651866 (E_RNA) where: Base-Base interactions energy: -75.942 where: short stacking energy: -43.304 Base-Backbone interact. energy: -0.721 local terms energy: -84.989414 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: 2.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -304.128091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.128091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.128091 (E_RNA) where: Base-Base interactions energy: -171.114 where: short stacking energy: -119.696 Base-Backbone interact. energy: -0.089 local terms energy: -132.924935 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -27.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -369.520307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.520307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.520307 (E_RNA) where: Base-Base interactions energy: -239.100 where: short stacking energy: -106.261 Base-Backbone interact. energy: -0.613 local terms energy: -129.806469 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -282.090154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.090154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.090154 (E_RNA) where: Base-Base interactions energy: -161.274 where: short stacking energy: -107.327 Base-Backbone interact. energy: -0.899 local terms energy: -119.917155 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -280.870052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.870052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.870052 (E_RNA) where: Base-Base interactions energy: -167.733 where: short stacking energy: -92.050 Base-Backbone interact. energy: -0.711 local terms energy: -112.425920 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -17.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -216.213275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.213275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.213275 (E_RNA) where: Base-Base interactions energy: -105.013 where: short stacking energy: -75.973 Base-Backbone interact. energy: -0.256 local terms energy: -110.944395 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -206.342146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.342146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.342146 (E_RNA) where: Base-Base interactions energy: -111.471 where: short stacking energy: -61.925 Base-Backbone interact. energy: -0.709 local terms energy: -94.162384 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -3.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -185.640339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.640339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.640339 (E_RNA) where: Base-Base interactions energy: -93.661 where: short stacking energy: -61.761 Base-Backbone interact. energy: 0.374 local terms energy: -92.353618 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -9.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -218.519123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.519123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.519123 (E_RNA) where: Base-Base interactions energy: -124.193 where: short stacking energy: -56.451 Base-Backbone interact. energy: 2.918 local terms energy: -97.244132 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -5.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -133.679211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.679211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.679211 (E_RNA) where: Base-Base interactions energy: -58.338 where: short stacking energy: -39.698 Base-Backbone interact. energy: -1.928 local terms energy: -73.413940 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -15.318 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: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -139.389903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.389903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.389903 (E_RNA) where: Base-Base interactions energy: -54.392 where: short stacking energy: -42.444 Base-Backbone interact. energy: -0.691 local terms energy: -84.307252 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -19.530 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: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -368.260791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.260791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.260791 (E_RNA) where: Base-Base interactions energy: -226.107 where: short stacking energy: -118.253 Base-Backbone interact. energy: -0.024 local terms energy: -142.130068 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -304.101235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.101235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.101235 (E_RNA) where: Base-Base interactions energy: -167.941 where: short stacking energy: -119.647 Base-Backbone interact. energy: -0.155 local terms energy: -136.005230 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -30.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -298.710258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.710258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.710258 (E_RNA) where: Base-Base interactions energy: -185.444 where: short stacking energy: -100.910 Base-Backbone interact. energy: -0.852 local terms energy: -112.413603 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -16.323 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: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -269.969041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.969041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.969041 (E_RNA) where: Base-Base interactions energy: -164.854 where: short stacking energy: -87.137 Base-Backbone interact. energy: 1.427 local terms energy: -106.542553 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -20.277 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: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -280.736457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.736457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.736457 (E_RNA) where: Base-Base interactions energy: -165.245 where: short stacking energy: -87.389 Base-Backbone interact. energy: 0.296 local terms energy: -115.787969 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -19.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -195.291667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.291667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.291667 (E_RNA) where: Base-Base interactions energy: -102.353 where: short stacking energy: -40.261 Base-Backbone interact. energy: -1.297 local terms energy: -91.641855 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -6.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -225.054740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.054740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.054740 (E_RNA) where: Base-Base interactions energy: -119.486 where: short stacking energy: -67.737 Base-Backbone interact. energy: -0.425 local terms energy: -105.143797 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -18.376 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: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -141.586215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.586215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.586215 (E_RNA) where: Base-Base interactions energy: -45.282 where: short stacking energy: -38.289 Base-Backbone interact. energy: -0.768 local terms energy: -95.535752 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -15.711 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: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -139.073864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.073864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.073864 (E_RNA) where: Base-Base interactions energy: -57.202 where: short stacking energy: -57.180 Base-Backbone interact. energy: 2.662 local terms energy: -84.533219 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -131.370541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.370541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.370541 (E_RNA) where: Base-Base interactions energy: -67.841 where: short stacking energy: -33.136 Base-Backbone interact. energy: -0.082 local terms energy: -63.447526 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -4.941 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: 5.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -381.617016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.617016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.617016 (E_RNA) where: Base-Base interactions energy: -259.531 where: short stacking energy: -111.185 Base-Backbone interact. energy: -0.118 local terms energy: -121.968266 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -28.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -308.746894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.746894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.746894 (E_RNA) where: Base-Base interactions energy: -173.022 where: short stacking energy: -104.067 Base-Backbone interact. energy: -1.186 local terms energy: -134.538969 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -285.645357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.645357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.645357 (E_RNA) where: Base-Base interactions energy: -172.027 where: short stacking energy: -113.183 Base-Backbone interact. energy: 0.655 local terms energy: -114.273868 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -21.661 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: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -327.324705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.324705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.324705 (E_RNA) where: Base-Base interactions energy: -212.188 where: short stacking energy: -97.423 Base-Backbone interact. energy: -0.541 local terms energy: -114.596274 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -265.067739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.067739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.067739 (E_RNA) where: Base-Base interactions energy: -151.722 where: short stacking energy: -87.713 Base-Backbone interact. energy: -0.641 local terms energy: -112.704579 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -19.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -243.483713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.483713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.483713 (E_RNA) where: Base-Base interactions energy: -150.761 where: short stacking energy: -86.944 Base-Backbone interact. energy: 0.872 local terms energy: -93.595149 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -12.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -161.918069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.918069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.918069 (E_RNA) where: Base-Base interactions energy: -62.600 where: short stacking energy: -44.131 Base-Backbone interact. energy: 4.091 local terms energy: -103.408803 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -4.605 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: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -153.433496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.433496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.433496 (E_RNA) where: Base-Base interactions energy: -63.441 where: short stacking energy: -45.379 Base-Backbone interact. energy: -0.472 local terms energy: -89.520698 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: 0.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -127.783220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.783220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.783220 (E_RNA) where: Base-Base interactions energy: -62.031 where: short stacking energy: -45.466 Base-Backbone interact. energy: -0.522 local terms energy: -65.230627 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: 3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -123.853435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.853435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.853435 (E_RNA) where: Base-Base interactions energy: -44.964 where: short stacking energy: -36.763 Base-Backbone interact. energy: 1.054 local terms energy: -79.944041 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: 2.162 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: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -385.550753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.550753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.550753 (E_RNA) where: Base-Base interactions energy: -252.674 where: short stacking energy: -109.194 Base-Backbone interact. energy: -2.011 local terms energy: -130.866236 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -319.424467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.424467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.424467 (E_RNA) where: Base-Base interactions energy: -191.734 where: short stacking energy: -103.006 Base-Backbone interact. energy: -1.020 local terms energy: -126.670620 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -357.167432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.167432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.167432 (E_RNA) where: Base-Base interactions energy: -231.718 where: short stacking energy: -105.976 Base-Backbone interact. energy: -1.691 local terms energy: -123.758552 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -282.287425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.287425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.287425 (E_RNA) where: Base-Base interactions energy: -169.643 where: short stacking energy: -99.840 Base-Backbone interact. energy: -0.436 local terms energy: -112.208469 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -300.561063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.561063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.561063 (E_RNA) where: Base-Base interactions energy: -187.350 where: short stacking energy: -99.625 Base-Backbone interact. energy: 0.227 local terms energy: -113.437945 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -20.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -250.366302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.366302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.366302 (E_RNA) where: Base-Base interactions energy: -145.455 where: short stacking energy: -70.144 Base-Backbone interact. energy: -0.379 local terms energy: -104.532317 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -4.595 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: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -170.741786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.741786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.741786 (E_RNA) where: Base-Base interactions energy: -73.501 where: short stacking energy: -54.015 Base-Backbone interact. energy: -0.471 local terms energy: -96.769247 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -3.448 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: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -139.284845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.284845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.284845 (E_RNA) where: Base-Base interactions energy: -52.123 where: short stacking energy: -47.968 Base-Backbone interact. energy: 0.588 local terms energy: -87.749386 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -3.329 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: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -129.506095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.506095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.506095 (E_RNA) where: Base-Base interactions energy: -55.274 where: short stacking energy: -50.518 Base-Backbone interact. energy: -0.400 local terms energy: -73.832212 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -0.657 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: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -156.441574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.441574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.441574 (E_RNA) where: Base-Base interactions energy: -63.090 where: short stacking energy: -46.777 Base-Backbone interact. energy: -0.373 local terms energy: -92.978885 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -1.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -385.087701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.087701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.087701 (E_RNA) where: Base-Base interactions energy: -251.060 where: short stacking energy: -115.260 Base-Backbone interact. energy: -1.271 local terms energy: -132.756250 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -368.146585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.146585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.146585 (E_RNA) where: Base-Base interactions energy: -232.205 where: short stacking energy: -101.624 Base-Backbone interact. energy: -1.780 local terms energy: -134.161266 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -314.645156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.645156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.645156 (E_RNA) where: Base-Base interactions energy: -191.663 where: short stacking energy: -98.709 Base-Backbone interact. energy: -1.314 local terms energy: -121.667894 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -26.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -326.572564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.572564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.572564 (E_RNA) where: Base-Base interactions energy: -191.996 where: short stacking energy: -116.960 Base-Backbone interact. energy: -1.020 local terms energy: -133.555902 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -30.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -242.246248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.246248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.246248 (E_RNA) where: Base-Base interactions energy: -147.151 where: short stacking energy: -92.296 Base-Backbone interact. energy: -0.817 local terms energy: -94.278058 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -16.455 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: 9 Temperature: 1.150000 Total energy: -292.469806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.469806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.469806 (E_RNA) where: Base-Base interactions energy: -181.894 where: short stacking energy: -103.467 Base-Backbone interact. energy: 0.965 local terms energy: -111.539989 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -172.039707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.039707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.039707 (E_RNA) where: Base-Base interactions energy: -72.976 where: short stacking energy: -55.643 Base-Backbone interact. energy: -0.762 local terms energy: -98.301931 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -8.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -162.691373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.691373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.691373 (E_RNA) where: Base-Base interactions energy: -74.167 where: short stacking energy: -57.037 Base-Backbone interact. energy: -0.343 local terms energy: -88.182073 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -20.639 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: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -143.579084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.579084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.579084 (E_RNA) where: Base-Base interactions energy: -52.375 where: short stacking energy: -48.217 Base-Backbone interact. energy: -1.067 local terms energy: -90.137298 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -12.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -122.775208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.775208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.775208 (E_RNA) where: Base-Base interactions energy: -44.143 where: short stacking energy: -29.015 Base-Backbone interact. energy: -1.016 local terms energy: -77.616676 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: 1.662 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: 10 Temperature: 0.900000 Total energy: -392.789487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.789487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.789487 (E_RNA) where: Base-Base interactions energy: -260.959 where: short stacking energy: -122.797 Base-Backbone interact. energy: 0.177 local terms energy: -132.006819 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -29.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -379.722602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.722602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.722602 (E_RNA) where: Base-Base interactions energy: -246.270 where: short stacking energy: -104.751 Base-Backbone interact. energy: -1.925 local terms energy: -131.527922 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -24.279 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: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -350.906049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.906049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.906049 (E_RNA) where: Base-Base interactions energy: -232.968 where: short stacking energy: -111.717 Base-Backbone interact. energy: -0.143 local terms energy: -117.795033 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -29.580 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: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -290.981850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.981850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.981850 (E_RNA) where: Base-Base interactions energy: -167.697 where: short stacking energy: -94.533 Base-Backbone interact. energy: 1.271 local terms energy: -124.555727 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -12.247 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: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -291.993436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.993436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.993436 (E_RNA) where: Base-Base interactions energy: -175.562 where: short stacking energy: -95.615 Base-Backbone interact. energy: -0.192 local terms energy: -116.239951 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -220.473016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.473016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.473016 (E_RNA) where: Base-Base interactions energy: -127.019 where: short stacking energy: -70.861 Base-Backbone interact. energy: -1.499 local terms energy: -91.954776 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -9.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -164.702280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.702280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.702280 (E_RNA) where: Base-Base interactions energy: -58.217 where: short stacking energy: -53.412 Base-Backbone interact. energy: -0.366 local terms energy: -106.119918 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -7.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -156.092731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.092731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.092731 (E_RNA) where: Base-Base interactions energy: -76.157 where: short stacking energy: -40.190 Base-Backbone interact. energy: -1.499 local terms energy: -78.436867 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: 2.996 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: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -141.648068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.648068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.648068 (E_RNA) where: Base-Base interactions energy: -58.002 where: short stacking energy: -58.002 Base-Backbone interact. energy: -0.502 local terms energy: -83.144656 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -141.523444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.523444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.523444 (E_RNA) where: Base-Base interactions energy: -52.280 where: short stacking energy: -39.746 Base-Backbone interact. energy: -0.136 local terms energy: -89.106975 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: 1.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -401.569233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.569233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.569233 (E_RNA) where: Base-Base interactions energy: -264.446 where: short stacking energy: -127.295 Base-Backbone interact. energy: -0.742 local terms energy: -136.380776 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -374.057532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.057532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.057532 (E_RNA) where: Base-Base interactions energy: -236.386 where: short stacking energy: -120.324 Base-Backbone interact. energy: -0.235 local terms energy: -137.437456 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -359.050899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.050899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.050899 (E_RNA) where: Base-Base interactions energy: -247.521 where: short stacking energy: -107.220 Base-Backbone interact. energy: -0.870 local terms energy: -110.660269 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -298.404182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.404182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.404182 (E_RNA) where: Base-Base interactions energy: -172.482 where: short stacking energy: -100.536 Base-Backbone interact. energy: -0.818 local terms energy: -125.103965 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -266.588134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.588134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.588134 (E_RNA) where: Base-Base interactions energy: -160.711 where: short stacking energy: -102.991 Base-Backbone interact. energy: -0.597 local terms energy: -105.279650 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -20.242 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: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -222.131692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.131692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.131692 (E_RNA) where: Base-Base interactions energy: -125.067 where: short stacking energy: -57.702 Base-Backbone interact. energy: -0.060 local terms energy: -97.004186 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -9.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -249.401911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.401911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.401911 (E_RNA) where: Base-Base interactions energy: -146.766 where: short stacking energy: -65.776 Base-Backbone interact. energy: 1.679 local terms energy: -104.314753 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -15.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -165.751997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.751997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.751997 (E_RNA) where: Base-Base interactions energy: -80.827 where: short stacking energy: -61.082 Base-Backbone interact. energy: -0.394 local terms energy: -84.531324 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -4.348 tors. eta vs tors. theta energy: -4.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -146.362395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.362395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.362395 (E_RNA) where: Base-Base interactions energy: -54.757 where: short stacking energy: -54.906 Base-Backbone interact. energy: -0.543 local terms energy: -91.061979 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -9.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -130.200800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.200800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.200800 (E_RNA) where: Base-Base interactions energy: -38.169 where: short stacking energy: -37.018 Base-Backbone interact. energy: 0.462 local terms energy: -92.494158 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: 0.520 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: 12 Temperature: 0.900000 Total energy: -394.169438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.169438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.169438 (E_RNA) where: Base-Base interactions energy: -262.431 where: short stacking energy: -132.317 Base-Backbone interact. energy: -1.760 local terms energy: -129.978676 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -29.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -372.908266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.908266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.908266 (E_RNA) where: Base-Base interactions energy: -232.019 where: short stacking energy: -115.867 Base-Backbone interact. energy: -0.628 local terms energy: -140.260549 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -20.273 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: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -350.941136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.941136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.941136 (E_RNA) where: Base-Base interactions energy: -221.680 where: short stacking energy: -91.093 Base-Backbone interact. energy: -1.782 local terms energy: -127.479813 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -17.392 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: 12 Temperature: 1.050000 Total energy: -313.462819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.462819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.462819 (E_RNA) where: Base-Base interactions energy: -204.233 where: short stacking energy: -98.169 Base-Backbone interact. energy: 0.178 local terms energy: -109.408127 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -322.272340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.272340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.272340 (E_RNA) where: Base-Base interactions energy: -203.887 where: short stacking energy: -96.113 Base-Backbone interact. energy: -1.597 local terms energy: -116.788412 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -243.940431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.940431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.940431 (E_RNA) where: Base-Base interactions energy: -151.986 where: short stacking energy: -71.976 Base-Backbone interact. energy: 0.848 local terms energy: -92.802273 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -14.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -229.729827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.729827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.729827 (E_RNA) where: Base-Base interactions energy: -132.933 where: short stacking energy: -69.562 Base-Backbone interact. energy: -0.045 local terms energy: -96.751499 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -11.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -147.671847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.671847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.671847 (E_RNA) where: Base-Base interactions energy: -51.221 where: short stacking energy: -50.899 Base-Backbone interact. energy: -0.238 local terms energy: -96.213247 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -8.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -134.575415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.575415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.575415 (E_RNA) where: Base-Base interactions energy: -56.548 where: short stacking energy: -38.085 Base-Backbone interact. energy: 0.262 local terms energy: -78.289633 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: 4.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -131.682211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.682211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.682211 (E_RNA) where: Base-Base interactions energy: -46.883 where: short stacking energy: -42.440 Base-Backbone interact. energy: 2.150 local terms energy: -86.949308 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -10.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -386.301786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.301786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.301786 (E_RNA) where: Base-Base interactions energy: -261.091 where: short stacking energy: -111.645 Base-Backbone interact. energy: 0.577 local terms energy: -125.788588 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -419.482325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.482325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.482325 (E_RNA) where: Base-Base interactions energy: -275.104 where: short stacking energy: -131.796 Base-Backbone interact. energy: -0.313 local terms energy: -144.065264 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -370.909329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.909329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.909329 (E_RNA) where: Base-Base interactions energy: -246.622 where: short stacking energy: -109.620 Base-Backbone interact. energy: -1.888 local terms energy: -122.399270 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -24.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -314.386108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.386108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.386108 (E_RNA) where: Base-Base interactions energy: -196.760 where: short stacking energy: -98.150 Base-Backbone interact. energy: -0.056 local terms energy: -117.570600 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -299.889615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.889615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.889615 (E_RNA) where: Base-Base interactions energy: -180.517 where: short stacking energy: -92.498 Base-Backbone interact. energy: -0.394 local terms energy: -118.978298 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -22.140 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: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -235.602063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.602063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.602063 (E_RNA) where: Base-Base interactions energy: -145.524 where: short stacking energy: -64.147 Base-Backbone interact. energy: -0.141 local terms energy: -89.937755 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -9.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -238.413887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.413887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.413887 (E_RNA) where: Base-Base interactions energy: -130.688 where: short stacking energy: -81.192 Base-Backbone interact. energy: 0.612 local terms energy: -108.338684 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -13.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -155.849005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.849005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.849005 (E_RNA) where: Base-Base interactions energy: -73.850 where: short stacking energy: -67.313 Base-Backbone interact. energy: -0.883 local terms energy: -81.116287 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -6.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -131.901602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.901602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.901602 (E_RNA) where: Base-Base interactions energy: -56.253 where: short stacking energy: -43.975 Base-Backbone interact. energy: -0.161 local terms energy: -75.487500 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: 7.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -126.232164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.232164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.232164 (E_RNA) where: Base-Base interactions energy: -34.206 where: short stacking energy: -32.044 Base-Backbone interact. energy: -0.365 local terms energy: -91.661698 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: 1.718 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: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -423.177789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.177789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.177789 (E_RNA) where: Base-Base interactions energy: -288.444 where: short stacking energy: -131.798 Base-Backbone interact. energy: -0.437 local terms energy: -134.296410 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -372.149765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.149765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.149765 (E_RNA) where: Base-Base interactions energy: -229.474 where: short stacking energy: -108.464 Base-Backbone interact. energy: -0.928 local terms energy: -141.748174 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -25.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -373.578444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.578444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.578444 (E_RNA) where: Base-Base interactions energy: -257.459 where: short stacking energy: -103.183 Base-Backbone interact. energy: -0.526 local terms energy: -115.593683 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -337.026256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.026256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.026256 (E_RNA) where: Base-Base interactions energy: -207.396 where: short stacking energy: -105.945 Base-Backbone interact. energy: -1.244 local terms energy: -128.386548 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -30.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -293.540553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.540553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.540553 (E_RNA) where: Base-Base interactions energy: -190.100 where: short stacking energy: -95.963 Base-Backbone interact. energy: -0.110 local terms energy: -103.330035 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -222.857132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.857132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.857132 (E_RNA) where: Base-Base interactions energy: -123.387 where: short stacking energy: -58.001 Base-Backbone interact. energy: -0.407 local terms energy: -99.063428 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -4.508 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: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -240.641180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.641180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.641180 (E_RNA) where: Base-Base interactions energy: -141.837 where: short stacking energy: -72.456 Base-Backbone interact. energy: -0.369 local terms energy: -98.434966 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -11.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -167.196605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.196605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.196605 (E_RNA) where: Base-Base interactions energy: -74.420 where: short stacking energy: -54.479 Base-Backbone interact. energy: -0.031 local terms energy: -92.745559 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -15.300 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: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -150.693503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.693503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.693503 (E_RNA) where: Base-Base interactions energy: -50.410 where: short stacking energy: -49.337 Base-Backbone interact. energy: -0.131 local terms energy: -100.153031 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -7.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -137.013612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.013612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.013612 (E_RNA) where: Base-Base interactions energy: -64.931 where: short stacking energy: -45.397 Base-Backbone interact. energy: 5.185 local terms energy: -77.267524 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -440.751508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.751508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.751508 (E_RNA) where: Base-Base interactions energy: -296.562 where: short stacking energy: -134.404 Base-Backbone interact. energy: -0.196 local terms energy: -143.993267 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -363.370983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.370983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.370983 (E_RNA) where: Base-Base interactions energy: -233.074 where: short stacking energy: -109.114 Base-Backbone interact. energy: -0.056 local terms energy: -130.241746 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -25.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -409.099288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.099288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.099288 (E_RNA) where: Base-Base interactions energy: -274.069 where: short stacking energy: -127.160 Base-Backbone interact. energy: -1.550 local terms energy: -133.480925 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -318.214588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.214588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.214588 (E_RNA) where: Base-Base interactions energy: -199.680 where: short stacking energy: -101.058 Base-Backbone interact. energy: -0.115 local terms energy: -118.419878 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -269.519996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.519996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.519996 (E_RNA) where: Base-Base interactions energy: -161.403 where: short stacking energy: -92.247 Base-Backbone interact. energy: -1.592 local terms energy: -106.524319 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -16.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -242.066592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.066592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.066592 (E_RNA) where: Base-Base interactions energy: -145.665 where: short stacking energy: -67.182 Base-Backbone interact. energy: -0.200 local terms energy: -96.201275 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -8.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -238.149854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.149854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.149854 (E_RNA) where: Base-Base interactions energy: -151.557 where: short stacking energy: -78.727 Base-Backbone interact. energy: -0.602 local terms energy: -85.990797 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -10.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -166.039025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.039025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.039025 (E_RNA) where: Base-Base interactions energy: -65.060 where: short stacking energy: -46.043 Base-Backbone interact. energy: -1.381 local terms energy: -99.598606 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -7.296 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: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -143.917904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.917904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.917904 (E_RNA) where: Base-Base interactions energy: -48.463 where: short stacking energy: -44.786 Base-Backbone interact. energy: -0.508 local terms energy: -94.946569 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -139.652964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.652964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.652964 (E_RNA) where: Base-Base interactions energy: -49.203 where: short stacking energy: -27.255 Base-Backbone interact. energy: 2.703 local terms energy: -93.153575 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: 0.538 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: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -452.388280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.388280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.388280 (E_RNA) where: Base-Base interactions energy: -309.739 where: short stacking energy: -136.977 Base-Backbone interact. energy: -0.381 local terms energy: -142.267916 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -410.825170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.825170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.825170 (E_RNA) where: Base-Base interactions energy: -271.424 where: short stacking energy: -116.381 Base-Backbone interact. energy: -1.313 local terms energy: -138.088044 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -28.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -389.221380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.221380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.221380 (E_RNA) where: Base-Base interactions energy: -257.507 where: short stacking energy: -120.808 Base-Backbone interact. energy: -0.334 local terms energy: -131.379963 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -15.032 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: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -303.136579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.136579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.136579 (E_RNA) where: Base-Base interactions energy: -180.899 where: short stacking energy: -90.752 Base-Backbone interact. energy: -1.680 local terms energy: -120.557219 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -20.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -274.431487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.431487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.431487 (E_RNA) where: Base-Base interactions energy: -154.020 where: short stacking energy: -90.751 Base-Backbone interact. energy: -0.241 local terms energy: -120.170387 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -20.331 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: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -259.667546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.667546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.667546 (E_RNA) where: Base-Base interactions energy: -167.936 where: short stacking energy: -81.433 Base-Backbone interact. energy: -0.865 local terms energy: -90.866806 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -242.125720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.125720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.125720 (E_RNA) where: Base-Base interactions energy: -146.552 where: short stacking energy: -73.413 Base-Backbone interact. energy: -0.322 local terms energy: -95.251216 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -15.080 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: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -148.551882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.551882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.551882 (E_RNA) where: Base-Base interactions energy: -50.625 where: short stacking energy: -40.196 Base-Backbone interact. energy: -1.034 local terms energy: -96.892846 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -3.153 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: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -150.185895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.185895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.185895 (E_RNA) where: Base-Base interactions energy: -64.769 where: short stacking energy: -40.629 Base-Backbone interact. energy: -0.434 local terms energy: -84.982661 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -0.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -141.763720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.763720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.763720 (E_RNA) where: Base-Base interactions energy: -58.494 where: short stacking energy: -50.847 Base-Backbone interact. energy: -0.610 local terms energy: -82.659670 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -2.711 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: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -455.283487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.283487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.283487 (E_RNA) where: Base-Base interactions energy: -310.594 where: short stacking energy: -144.598 Base-Backbone interact. energy: -0.323 local terms energy: -144.366542 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -400.052024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.052024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.052024 (E_RNA) where: Base-Base interactions energy: -257.289 where: short stacking energy: -139.031 Base-Backbone interact. energy: -0.136 local terms energy: -142.626571 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -22.920 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: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -392.628359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.628359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.628359 (E_RNA) where: Base-Base interactions energy: -263.815 where: short stacking energy: -122.657 Base-Backbone interact. energy: -2.571 local terms energy: -126.242884 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -33.953 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: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -341.426371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.426371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.426371 (E_RNA) where: Base-Base interactions energy: -222.221 where: short stacking energy: -104.445 Base-Backbone interact. energy: -0.173 local terms energy: -119.032936 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -315.338004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.338004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.338004 (E_RNA) where: Base-Base interactions energy: -192.173 where: short stacking energy: -105.479 Base-Backbone interact. energy: 0.052 local terms energy: -123.217000 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -29.162 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: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -273.736168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.736168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.736168 (E_RNA) where: Base-Base interactions energy: -165.490 where: short stacking energy: -89.121 Base-Backbone interact. energy: -0.206 local terms energy: -108.040000 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -17.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -203.817605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.817605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.817605 (E_RNA) where: Base-Base interactions energy: -102.225 where: short stacking energy: -58.528 Base-Backbone interact. energy: 0.068 local terms energy: -101.660846 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -8.627 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: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -144.547260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.547260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.547260 (E_RNA) where: Base-Base interactions energy: -55.875 where: short stacking energy: -38.098 Base-Backbone interact. energy: -1.023 local terms energy: -87.648962 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: 1.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -137.101429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.101429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.101429 (E_RNA) where: Base-Base interactions energy: -57.399 where: short stacking energy: -50.995 Base-Backbone interact. energy: 5.764 local terms energy: -85.466041 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -11.988 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: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -129.676107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.676107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.676107 (E_RNA) where: Base-Base interactions energy: -62.570 where: short stacking energy: -46.345 Base-Backbone interact. energy: 2.456 local terms energy: -69.561545 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: 2.484 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: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -468.393581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.393581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.393581 (E_RNA) where: Base-Base interactions energy: -319.749 where: short stacking energy: -147.426 Base-Backbone interact. energy: -0.210 local terms energy: -148.435047 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -407.660264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.660264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.660264 (E_RNA) where: Base-Base interactions energy: -261.251 where: short stacking energy: -124.216 Base-Backbone interact. energy: -0.356 local terms energy: -146.052795 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -364.599228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.599228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.599228 (E_RNA) where: Base-Base interactions energy: -237.835 where: short stacking energy: -121.167 Base-Backbone interact. energy: -0.431 local terms energy: -126.332622 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -34.465 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: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -366.487054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.487054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.487054 (E_RNA) where: Base-Base interactions energy: -229.438 where: short stacking energy: -116.477 Base-Backbone interact. energy: -0.724 local terms energy: -136.325110 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -298.321902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.321902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.321902 (E_RNA) where: Base-Base interactions energy: -182.036 where: short stacking energy: -92.988 Base-Backbone interact. energy: -1.204 local terms energy: -115.082249 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -23.747 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: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -315.335393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.335393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.335393 (E_RNA) where: Base-Base interactions energy: -196.804 where: short stacking energy: -103.237 Base-Backbone interact. energy: -0.550 local terms energy: -117.981179 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -30.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -234.445098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.445098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.445098 (E_RNA) where: Base-Base interactions energy: -144.339 where: short stacking energy: -72.874 Base-Backbone interact. energy: -0.274 local terms energy: -89.832756 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -5.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -152.669379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.669379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.669379 (E_RNA) where: Base-Base interactions energy: -69.636 where: short stacking energy: -59.952 Base-Backbone interact. energy: -0.111 local terms energy: -82.921832 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -147.663990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.663990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.663990 (E_RNA) where: Base-Base interactions energy: -56.892 where: short stacking energy: -50.011 Base-Backbone interact. energy: -1.481 local terms energy: -89.290670 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -8.198 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: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -116.108467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.108467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.108467 (E_RNA) where: Base-Base interactions energy: -44.439 where: short stacking energy: -42.374 Base-Backbone interact. energy: -1.095 local terms energy: -70.574700 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: 3.069 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: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -461.927489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.927489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.927489 (E_RNA) where: Base-Base interactions energy: -314.296 where: short stacking energy: -132.584 Base-Backbone interact. energy: -0.588 local terms energy: -147.043317 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -397.022458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.022458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.022458 (E_RNA) where: Base-Base interactions energy: -257.166 where: short stacking energy: -126.638 Base-Backbone interact. energy: -0.140 local terms energy: -139.716925 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -36.507 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: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -369.005556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.005556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.005556 (E_RNA) where: Base-Base interactions energy: -246.106 where: short stacking energy: -118.077 Base-Backbone interact. energy: -0.952 local terms energy: -121.947049 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -369.785724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.785724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.785724 (E_RNA) where: Base-Base interactions energy: -242.719 where: short stacking energy: -120.738 Base-Backbone interact. energy: -0.189 local terms energy: -126.877835 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -296.148833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.148833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.148833 (E_RNA) where: Base-Base interactions energy: -182.432 where: short stacking energy: -87.835 Base-Backbone interact. energy: -0.228 local terms energy: -113.488933 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -18.415 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: 19 Temperature: 1.150000 Total energy: -323.781689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.781689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.781689 (E_RNA) where: Base-Base interactions energy: -213.075 where: short stacking energy: -115.160 Base-Backbone interact. energy: -0.648 local terms energy: -110.058616 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -31.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -216.246723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.246723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.246723 (E_RNA) where: Base-Base interactions energy: -105.315 where: short stacking energy: -60.195 Base-Backbone interact. energy: -0.318 local terms energy: -110.613238 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -14.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -184.051099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.051099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.051099 (E_RNA) where: Base-Base interactions energy: -93.268 where: short stacking energy: -52.788 Base-Backbone interact. energy: 0.109 local terms energy: -90.891591 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -6.505 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: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -139.925390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.925390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.925390 (E_RNA) where: Base-Base interactions energy: -45.600 where: short stacking energy: -35.354 Base-Backbone interact. energy: -0.483 local terms energy: -93.842403 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -4.535 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: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -145.613603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.613603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.613603 (E_RNA) where: Base-Base interactions energy: -52.442 where: short stacking energy: -49.142 Base-Backbone interact. energy: 0.265 local terms energy: -93.436204 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -5.654 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: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -452.501994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.501994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.501994 (E_RNA) where: Base-Base interactions energy: -303.485 where: short stacking energy: -146.199 Base-Backbone interact. energy: -0.416 local terms energy: -148.600905 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -43.734 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: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -410.971687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.971687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.971687 (E_RNA) where: Base-Base interactions energy: -265.411 where: short stacking energy: -130.146 Base-Backbone interact. energy: -0.371 local terms energy: -145.189565 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -332.796072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.796072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.796072 (E_RNA) where: Base-Base interactions energy: -206.947 where: short stacking energy: -94.003 Base-Backbone interact. energy: -0.732 local terms energy: -125.117001 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -359.681855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.681855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.681855 (E_RNA) where: Base-Base interactions energy: -230.437 where: short stacking energy: -124.471 Base-Backbone interact. energy: -1.886 local terms energy: -127.358987 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -30.758 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: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -326.512948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.512948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.512948 (E_RNA) where: Base-Base interactions energy: -203.188 where: short stacking energy: -95.766 Base-Backbone interact. energy: 2.041 local terms energy: -125.365285 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -306.791350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.791350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.791350 (E_RNA) where: Base-Base interactions energy: -175.179 where: short stacking energy: -78.576 Base-Backbone interact. energy: -0.023 local terms energy: -131.589569 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -19.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -207.543181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.543181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.543181 (E_RNA) where: Base-Base interactions energy: -103.211 where: short stacking energy: -58.408 Base-Backbone interact. energy: 1.376 local terms energy: -105.707768 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -15.914 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: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -157.811508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.811508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.811508 (E_RNA) where: Base-Base interactions energy: -56.641 where: short stacking energy: -47.112 Base-Backbone interact. energy: -0.238 local terms energy: -100.931833 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -6.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -132.479139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.479139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.479139 (E_RNA) where: Base-Base interactions energy: -47.961 where: short stacking energy: -39.918 Base-Backbone interact. energy: -0.308 local terms energy: -84.210337 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: 0.259 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: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -133.499799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.499799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.499799 (E_RNA) where: Base-Base interactions energy: -52.096 where: short stacking energy: -43.418 Base-Backbone interact. energy: -0.607 local terms energy: -80.796791 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -9.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -457.542560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.542560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.542560 (E_RNA) where: Base-Base interactions energy: -305.117 where: short stacking energy: -137.371 Base-Backbone interact. energy: -0.232 local terms energy: -152.192711 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -42.678 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: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -397.988817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.988817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.988817 (E_RNA) where: Base-Base interactions energy: -258.695 where: short stacking energy: -130.236 Base-Backbone interact. energy: -0.558 local terms energy: -138.735707 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -321.880141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.880141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.880141 (E_RNA) where: Base-Base interactions energy: -201.005 where: short stacking energy: -102.860 Base-Backbone interact. energy: 0.514 local terms energy: -121.388754 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -356.007922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.007922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.007922 (E_RNA) where: Base-Base interactions energy: -232.484 where: short stacking energy: -116.782 Base-Backbone interact. energy: -0.740 local terms energy: -122.783740 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -11.721 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: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -332.955124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.955124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.955124 (E_RNA) where: Base-Base interactions energy: -212.309 where: short stacking energy: -110.450 Base-Backbone interact. energy: -0.079 local terms energy: -120.567385 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -245.500739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.500739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.500739 (E_RNA) where: Base-Base interactions energy: -142.316 where: short stacking energy: -60.948 Base-Backbone interact. energy: 0.348 local terms energy: -103.532588 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -19.912 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: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -298.798404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.798404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.798404 (E_RNA) where: Base-Base interactions energy: -181.028 where: short stacking energy: -90.602 Base-Backbone interact. energy: -0.110 local terms energy: -117.660091 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -146.913158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.913158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.913158 (E_RNA) where: Base-Base interactions energy: -52.335 where: short stacking energy: -50.309 Base-Backbone interact. energy: -0.794 local terms energy: -93.783638 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -7.025 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: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -144.626049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.626049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.626049 (E_RNA) where: Base-Base interactions energy: -51.116 where: short stacking energy: -50.086 Base-Backbone interact. energy: -0.376 local terms energy: -93.134327 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -2.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -135.478238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.478238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.478238 (E_RNA) where: Base-Base interactions energy: -52.810 where: short stacking energy: -45.021 Base-Backbone interact. energy: -0.273 local terms energy: -82.394805 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: 0.676 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: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -455.670056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.670056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.670056 (E_RNA) where: Base-Base interactions energy: -306.794 where: short stacking energy: -147.501 Base-Backbone interact. energy: -0.029 local terms energy: -148.846903 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -42.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -402.196165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.196165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.196165 (E_RNA) where: Base-Base interactions energy: -262.339 where: short stacking energy: -130.693 Base-Backbone interact. energy: -0.581 local terms energy: -139.275916 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -368.332663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.332663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.332663 (E_RNA) where: Base-Base interactions energy: -239.643 where: short stacking energy: -91.497 Base-Backbone interact. energy: -0.830 local terms energy: -127.859370 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -365.265975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.265975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.265975 (E_RNA) where: Base-Base interactions energy: -245.938 where: short stacking energy: -102.319 Base-Backbone interact. energy: 0.178 local terms energy: -119.505831 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -25.498 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: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -328.264831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.264831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.264831 (E_RNA) where: Base-Base interactions energy: -205.218 where: short stacking energy: -99.379 Base-Backbone interact. energy: -0.244 local terms energy: -122.802748 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -21.282 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: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -284.757164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.757164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.757164 (E_RNA) where: Base-Base interactions energy: -194.308 where: short stacking energy: -72.761 Base-Backbone interact. energy: 0.431 local terms energy: -90.881065 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -293.509647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.509647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.509647 (E_RNA) where: Base-Base interactions energy: -181.048 where: short stacking energy: -92.071 Base-Backbone interact. energy: -0.302 local terms energy: -112.159290 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -12.151 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: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -148.843983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.843983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.843983 (E_RNA) where: Base-Base interactions energy: -48.493 where: short stacking energy: -47.916 Base-Backbone interact. energy: -0.215 local terms energy: -100.135462 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -7.675 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: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -155.281922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.281922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.281922 (E_RNA) where: Base-Base interactions energy: -66.306 where: short stacking energy: -49.077 Base-Backbone interact. energy: -0.361 local terms energy: -88.615395 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -4.526 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: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -124.682523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.682523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.682523 (E_RNA) where: Base-Base interactions energy: -52.360 where: short stacking energy: -51.164 Base-Backbone interact. energy: -0.482 local terms energy: -71.840121 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -3.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -471.065676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.065676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.065676 (E_RNA) where: Base-Base interactions energy: -314.695 where: short stacking energy: -151.787 Base-Backbone interact. energy: -0.014 local terms energy: -156.357007 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -24.104 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: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -395.739992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.739992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.739992 (E_RNA) where: Base-Base interactions energy: -249.126 where: short stacking energy: -125.184 Base-Backbone interact. energy: -0.170 local terms energy: -146.443592 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -32.731 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: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -397.200422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.200422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.200422 (E_RNA) where: Base-Base interactions energy: -253.006 where: short stacking energy: -123.868 Base-Backbone interact. energy: -2.072 local terms energy: -142.122496 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -33.895 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: 23 Temperature: 1.050000 Total energy: -357.180038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.180038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.180038 (E_RNA) where: Base-Base interactions energy: -234.239 where: short stacking energy: -115.686 Base-Backbone interact. energy: -0.266 local terms energy: -122.675674 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -370.586876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.586876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.586876 (E_RNA) where: Base-Base interactions energy: -247.830 where: short stacking energy: -109.898 Base-Backbone interact. energy: -0.435 local terms energy: -122.322110 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -331.463644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.463644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.463644 (E_RNA) where: Base-Base interactions energy: -223.118 where: short stacking energy: -98.550 Base-Backbone interact. energy: 0.687 local terms energy: -109.032077 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -339.375814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.375814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.375814 (E_RNA) where: Base-Base interactions energy: -225.086 where: short stacking energy: -100.444 Base-Backbone interact. energy: -0.206 local terms energy: -114.084144 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -143.891680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.891680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.891680 (E_RNA) where: Base-Base interactions energy: -64.085 where: short stacking energy: -50.419 Base-Backbone interact. energy: 3.317 local terms energy: -83.123756 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: 4.743 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: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -141.234945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.234945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.234945 (E_RNA) where: Base-Base interactions energy: -47.310 where: short stacking energy: -38.807 Base-Backbone interact. energy: -0.235 local terms energy: -93.689942 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -7.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -126.526496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.526496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.526496 (E_RNA) where: Base-Base interactions energy: -34.245 where: short stacking energy: -28.132 Base-Backbone interact. energy: -1.204 local terms energy: -91.077316 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -0.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -456.252046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.252046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.252046 (E_RNA) where: Base-Base interactions energy: -307.238 where: short stacking energy: -146.152 Base-Backbone interact. energy: -0.400 local terms energy: -148.613382 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -400.810793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.810793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.810793 (E_RNA) where: Base-Base interactions energy: -256.821 where: short stacking energy: -126.299 Base-Backbone interact. energy: 0.011 local terms energy: -144.000229 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -396.238877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.238877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.238877 (E_RNA) where: Base-Base interactions energy: -254.905 where: short stacking energy: -126.046 Base-Backbone interact. energy: -1.300 local terms energy: -140.033428 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -343.373217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.373217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.373217 (E_RNA) where: Base-Base interactions energy: -216.054 where: short stacking energy: -109.868 Base-Backbone interact. energy: -1.440 local terms energy: -125.878842 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -370.746852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.746852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.746852 (E_RNA) where: Base-Base interactions energy: -250.780 where: short stacking energy: -104.633 Base-Backbone interact. energy: -0.304 local terms energy: -119.662777 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -309.234444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.234444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.234444 (E_RNA) where: Base-Base interactions energy: -206.008 where: short stacking energy: -80.180 Base-Backbone interact. energy: -0.349 local terms energy: -102.876746 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -9.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -322.920853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.920853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.920853 (E_RNA) where: Base-Base interactions energy: -204.495 where: short stacking energy: -93.019 Base-Backbone interact. energy: -0.815 local terms energy: -117.610922 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -147.537861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.537861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.537861 (E_RNA) where: Base-Base interactions energy: -65.941 where: short stacking energy: -50.299 Base-Backbone interact. energy: 0.226 local terms energy: -81.822256 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -0.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -158.458662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.458662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.458662 (E_RNA) where: Base-Base interactions energy: -67.962 where: short stacking energy: -62.797 Base-Backbone interact. energy: -0.895 local terms energy: -89.601904 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -7.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -130.901025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.901025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.901025 (E_RNA) where: Base-Base interactions energy: -50.895 where: short stacking energy: -38.099 Base-Backbone interact. energy: -0.362 local terms energy: -79.644000 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -4.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -459.029298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.029298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.029298 (E_RNA) where: Base-Base interactions energy: -300.404 where: short stacking energy: -141.155 Base-Backbone interact. energy: -0.075 local terms energy: -158.550431 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -395.527264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.527264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.527264 (E_RNA) where: Base-Base interactions energy: -257.686 where: short stacking energy: -128.084 Base-Backbone interact. energy: -0.109 local terms energy: -137.732446 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -34.120 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: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -372.884109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.884109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.884109 (E_RNA) where: Base-Base interactions energy: -253.653 where: short stacking energy: -109.807 Base-Backbone interact. energy: -0.836 local terms energy: -118.394598 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -14.076 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: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -368.110831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.110831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.110831 (E_RNA) where: Base-Base interactions energy: -241.984 where: short stacking energy: -105.339 Base-Backbone interact. energy: -0.370 local terms energy: -125.757134 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -351.758142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.758142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.758142 (E_RNA) where: Base-Base interactions energy: -232.925 where: short stacking energy: -119.221 Base-Backbone interact. energy: 2.369 local terms energy: -121.201954 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -327.265135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.265135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.265135 (E_RNA) where: Base-Base interactions energy: -217.079 where: short stacking energy: -97.828 Base-Backbone interact. energy: 2.085 local terms energy: -112.271158 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -344.237544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.237544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.237544 (E_RNA) where: Base-Base interactions energy: -227.615 where: short stacking energy: -90.290 Base-Backbone interact. energy: -0.096 local terms energy: -116.526377 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -25.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -148.722818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.722818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.722818 (E_RNA) where: Base-Base interactions energy: -58.411 where: short stacking energy: -56.455 Base-Backbone interact. energy: 1.102 local terms energy: -91.413132 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -157.593044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.593044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.593044 (E_RNA) where: Base-Base interactions energy: -62.468 where: short stacking energy: -59.295 Base-Backbone interact. energy: -0.195 local terms energy: -94.930300 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -12.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -127.236154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.236154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.236154 (E_RNA) where: Base-Base interactions energy: -44.119 where: short stacking energy: -36.874 Base-Backbone interact. energy: 1.098 local terms energy: -84.214942 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: -8.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -450.676672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.676672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.676672 (E_RNA) where: Base-Base interactions energy: -305.314 where: short stacking energy: -143.863 Base-Backbone interact. energy: -0.056 local terms energy: -145.307253 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -395.849345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.849345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.849345 (E_RNA) where: Base-Base interactions energy: -260.375 where: short stacking energy: -135.755 Base-Backbone interact. energy: -0.046 local terms energy: -135.428419 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -38.136 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: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -397.984970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.984970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.984970 (E_RNA) where: Base-Base interactions energy: -263.807 where: short stacking energy: -127.890 Base-Backbone interact. energy: -0.238 local terms energy: -133.939815 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -34.303 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: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -373.897916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.897916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.897916 (E_RNA) where: Base-Base interactions energy: -242.903 where: short stacking energy: -125.366 Base-Backbone interact. energy: -0.363 local terms energy: -130.632223 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -30.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -346.990786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.990786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.990786 (E_RNA) where: Base-Base interactions energy: -232.174 where: short stacking energy: -100.805 Base-Backbone interact. energy: -0.560 local terms energy: -114.256983 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -322.181374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.181374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.181374 (E_RNA) where: Base-Base interactions energy: -199.244 where: short stacking energy: -98.320 Base-Backbone interact. energy: -0.400 local terms energy: -122.537268 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -340.676413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.676413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.676413 (E_RNA) where: Base-Base interactions energy: -231.792 where: short stacking energy: -86.835 Base-Backbone interact. energy: -0.181 local terms energy: -108.703937 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -17.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -153.961689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.961689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.961689 (E_RNA) where: Base-Base interactions energy: -70.524 where: short stacking energy: -50.902 Base-Backbone interact. energy: 0.103 local terms energy: -83.540980 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -145.978576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.978576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.978576 (E_RNA) where: Base-Base interactions energy: -72.043 where: short stacking energy: -61.481 Base-Backbone interact. energy: 1.697 local terms energy: -75.632263 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: 0.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -142.220152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.220152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.220152 (E_RNA) where: Base-Base interactions energy: -59.583 where: short stacking energy: -47.509 Base-Backbone interact. energy: 0.710 local terms energy: -83.347429 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -12.573 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -9.714 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: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -446.257124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.257124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.257124 (E_RNA) where: Base-Base interactions energy: -299.788 where: short stacking energy: -147.170 Base-Backbone interact. energy: -0.014 local terms energy: -146.454351 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -41.674 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: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -412.014446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.014446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.014446 (E_RNA) where: Base-Base interactions energy: -271.513 where: short stacking energy: -121.031 Base-Backbone interact. energy: -0.334 local terms energy: -140.167573 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -37.280 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: 27 Temperature: 1.000000 Total energy: -385.734677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.734677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.734677 (E_RNA) where: Base-Base interactions energy: -253.090 where: short stacking energy: -121.039 Base-Backbone interact. energy: -0.507 local terms energy: -132.137650 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -355.816582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.816582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.816582 (E_RNA) where: Base-Base interactions energy: -223.313 where: short stacking energy: -96.266 Base-Backbone interact. energy: -0.373 local terms energy: -132.130730 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -339.988144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.988144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.988144 (E_RNA) where: Base-Base interactions energy: -231.322 where: short stacking energy: -102.791 Base-Backbone interact. energy: -0.136 local terms energy: -108.530132 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -22.399 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: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -345.888432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.888432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.888432 (E_RNA) where: Base-Base interactions energy: -227.952 where: short stacking energy: -83.364 Base-Backbone interact. energy: 0.411 local terms energy: -118.346792 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -280.501382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.501382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.501382 (E_RNA) where: Base-Base interactions energy: -178.925 where: short stacking energy: -84.985 Base-Backbone interact. energy: -0.641 local terms energy: -100.934763 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -14.119 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: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -164.344793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.344793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.344793 (E_RNA) where: Base-Base interactions energy: -66.561 where: short stacking energy: -58.171 Base-Backbone interact. energy: 2.055 local terms energy: -99.838046 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -14.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -146.188990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.188990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.188990 (E_RNA) where: Base-Base interactions energy: -57.831 where: short stacking energy: -39.186 Base-Backbone interact. energy: -0.859 local terms energy: -87.498845 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: 0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -135.714040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.714040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.714040 (E_RNA) where: Base-Base interactions energy: -54.237 where: short stacking energy: -49.791 Base-Backbone interact. energy: -1.040 local terms energy: -80.437081 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: -1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -469.921834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.921834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.921834 (E_RNA) where: Base-Base interactions energy: -315.624 where: short stacking energy: -143.842 Base-Backbone interact. energy: -0.167 local terms energy: -154.130745 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -47.294 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: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -401.385985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.385985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.385985 (E_RNA) where: Base-Base interactions energy: -267.429 where: short stacking energy: -123.943 Base-Backbone interact. energy: -0.512 local terms energy: -133.445595 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -36.379 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: 28 Temperature: 1.000000 Total energy: -390.838151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.838151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.838151 (E_RNA) where: Base-Base interactions energy: -255.478 where: short stacking energy: -113.872 Base-Backbone interact. energy: -1.043 local terms energy: -134.316925 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -32.361 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: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -372.577430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.577430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.577430 (E_RNA) where: Base-Base interactions energy: -244.224 where: short stacking energy: -128.085 Base-Backbone interact. energy: -0.545 local terms energy: -127.808836 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -20.050 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: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -374.437305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.437305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.437305 (E_RNA) where: Base-Base interactions energy: -255.873 where: short stacking energy: -110.862 Base-Backbone interact. energy: -0.208 local terms energy: -118.356532 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -329.988418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.988418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.988418 (E_RNA) where: Base-Base interactions energy: -217.222 where: short stacking energy: -95.698 Base-Backbone interact. energy: -0.492 local terms energy: -112.274425 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -17.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -259.437968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.437968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.437968 (E_RNA) where: Base-Base interactions energy: -150.396 where: short stacking energy: -73.382 Base-Backbone interact. energy: -0.126 local terms energy: -108.916094 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -17.097 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: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -138.248912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.248912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.248912 (E_RNA) where: Base-Base interactions energy: -58.898 where: short stacking energy: -43.557 Base-Backbone interact. energy: -0.311 local terms energy: -79.039891 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -1.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -165.848582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.848582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.848582 (E_RNA) where: Base-Base interactions energy: -74.103 where: short stacking energy: -64.311 Base-Backbone interact. energy: -0.020 local terms energy: -91.726465 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -16.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -137.490200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.490200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.490200 (E_RNA) where: Base-Base interactions energy: -47.908 where: short stacking energy: -45.683 Base-Backbone interact. energy: -0.234 local terms energy: -89.347877 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -466.076331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.076331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.076331 (E_RNA) where: Base-Base interactions energy: -309.171 where: short stacking energy: -148.823 Base-Backbone interact. energy: -0.003 local terms energy: -156.902741 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -405.386932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.386932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.386932 (E_RNA) where: Base-Base interactions energy: -264.449 where: short stacking energy: -128.221 Base-Backbone interact. energy: -0.266 local terms energy: -140.671654 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -393.667110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.667110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.667110 (E_RNA) where: Base-Base interactions energy: -257.360 where: short stacking energy: -121.687 Base-Backbone interact. energy: -1.128 local terms energy: -135.179488 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -36.550 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: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -376.973344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.973344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.973344 (E_RNA) where: Base-Base interactions energy: -258.370 where: short stacking energy: -119.092 Base-Backbone interact. energy: -0.254 local terms energy: -118.349519 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -36.142 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: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -383.191266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.191266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.191266 (E_RNA) where: Base-Base interactions energy: -259.843 where: short stacking energy: -111.796 Base-Backbone interact. energy: -0.094 local terms energy: -123.254028 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -31.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -326.626980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.626980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.626980 (E_RNA) where: Base-Base interactions energy: -217.625 where: short stacking energy: -92.265 Base-Backbone interact. energy: -0.143 local terms energy: -108.858545 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -15.751 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: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -281.403547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.403547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.403547 (E_RNA) where: Base-Base interactions energy: -181.074 where: short stacking energy: -82.645 Base-Backbone interact. energy: -0.450 local terms energy: -99.879895 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -18.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -160.061333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.061333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.061333 (E_RNA) where: Base-Base interactions energy: -61.024 where: short stacking energy: -40.414 Base-Backbone interact. energy: 0.622 local terms energy: -99.658901 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -4.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -165.823683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.823683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.823683 (E_RNA) where: Base-Base interactions energy: -58.136 where: short stacking energy: -57.190 Base-Backbone interact. energy: -0.280 local terms energy: -107.407795 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -16.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -125.007721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.007721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.007721 (E_RNA) where: Base-Base interactions energy: -42.737 where: short stacking energy: -37.162 Base-Backbone interact. energy: -0.190 local terms energy: -82.080276 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: 4.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -463.399935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.399935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.399935 (E_RNA) where: Base-Base interactions energy: -308.676 where: short stacking energy: -144.338 Base-Backbone interact. energy: -0.089 local terms energy: -154.635664 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -414.847494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.847494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.847494 (E_RNA) where: Base-Base interactions energy: -273.009 where: short stacking energy: -134.730 Base-Backbone interact. energy: -0.546 local terms energy: -141.292569 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -40.421 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: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -378.982104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.982104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.982104 (E_RNA) where: Base-Base interactions energy: -253.916 where: short stacking energy: -115.801 Base-Backbone interact. energy: -0.079 local terms energy: -124.987395 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -372.902040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.902040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.902040 (E_RNA) where: Base-Base interactions energy: -246.972 where: short stacking energy: -118.327 Base-Backbone interact. energy: -1.180 local terms energy: -124.749708 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -406.329372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.329372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.329372 (E_RNA) where: Base-Base interactions energy: -265.815 where: short stacking energy: -125.756 Base-Backbone interact. energy: 0.518 local terms energy: -141.032406 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -38.361 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: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -338.534914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.534914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.534914 (E_RNA) where: Base-Base interactions energy: -226.767 where: short stacking energy: -99.018 Base-Backbone interact. energy: -0.373 local terms energy: -111.395222 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -20.942 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: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -301.832060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.832060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.832060 (E_RNA) where: Base-Base interactions energy: -183.945 where: short stacking energy: -79.532 Base-Backbone interact. energy: -1.144 local terms energy: -116.742580 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -193.743459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.743459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.743459 (E_RNA) where: Base-Base interactions energy: -96.018 where: short stacking energy: -61.524 Base-Backbone interact. energy: -0.183 local terms energy: -97.542487 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -9.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -127.967762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.967762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.967762 (E_RNA) where: Base-Base interactions energy: -46.704 where: short stacking energy: -41.133 Base-Backbone interact. energy: 3.126 local terms energy: -84.389943 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: 2.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -127.931533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.931533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.931533 (E_RNA) where: Base-Base interactions energy: -47.008 where: short stacking energy: -41.276 Base-Backbone interact. energy: -0.139 local terms energy: -80.784368 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -2.642 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: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -465.517991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.517991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.517991 (E_RNA) where: Base-Base interactions energy: -315.773 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.001 local terms energy: -149.744382 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -416.051197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.051197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.051197 (E_RNA) where: Base-Base interactions energy: -273.133 where: short stacking energy: -124.671 Base-Backbone interact. energy: -1.146 local terms energy: -141.772771 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -402.169333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.169333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.169333 (E_RNA) where: Base-Base interactions energy: -262.008 where: short stacking energy: -132.863 Base-Backbone interact. energy: -0.694 local terms energy: -139.467458 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -36.834 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: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -402.318334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.318334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.318334 (E_RNA) where: Base-Base interactions energy: -271.909 where: short stacking energy: -117.835 Base-Backbone interact. energy: -0.111 local terms energy: -130.297413 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -362.368565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.368565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.368565 (E_RNA) where: Base-Base interactions energy: -234.768 where: short stacking energy: -100.037 Base-Backbone interact. energy: -1.121 local terms energy: -126.480052 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -31.285 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: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -360.387894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.387894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.387894 (E_RNA) where: Base-Base interactions energy: -236.920 where: short stacking energy: -105.067 Base-Backbone interact. energy: -0.130 local terms energy: -123.337558 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -25.791 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: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -328.389050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.389050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.389050 (E_RNA) where: Base-Base interactions energy: -213.057 where: short stacking energy: -96.467 Base-Backbone interact. energy: 0.064 local terms energy: -115.395965 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -23.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -200.871651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.871651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.871651 (E_RNA) where: Base-Base interactions energy: -101.925 where: short stacking energy: -70.079 Base-Backbone interact. energy: -0.656 local terms energy: -98.290881 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -10.980 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: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -149.219568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.219568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.219568 (E_RNA) where: Base-Base interactions energy: -62.746 where: short stacking energy: -43.755 Base-Backbone interact. energy: 0.089 local terms energy: -86.562708 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -1.527 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: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -132.524946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.524946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.524946 (E_RNA) where: Base-Base interactions energy: -60.103 where: short stacking energy: -50.054 Base-Backbone interact. energy: -0.683 local terms energy: -71.738480 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -460.984632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.984632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.984632 (E_RNA) where: Base-Base interactions energy: -307.528 where: short stacking energy: -147.521 Base-Backbone interact. energy: 1.045 local terms energy: -154.501010 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -428.400744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.400744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.400744 (E_RNA) where: Base-Base interactions energy: -279.241 where: short stacking energy: -139.014 Base-Backbone interact. energy: -1.279 local terms energy: -147.880458 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -410.617766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.617766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.617766 (E_RNA) where: Base-Base interactions energy: -274.825 where: short stacking energy: -122.062 Base-Backbone interact. energy: -0.368 local terms energy: -135.425357 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -34.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -371.883101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.883101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.883101 (E_RNA) where: Base-Base interactions energy: -236.705 where: short stacking energy: -110.550 Base-Backbone interact. energy: -0.243 local terms energy: -134.935421 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -342.697059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.697059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.697059 (E_RNA) where: Base-Base interactions energy: -222.160 where: short stacking energy: -96.546 Base-Backbone interact. energy: -0.177 local terms energy: -120.359870 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -351.929156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.929156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.929156 (E_RNA) where: Base-Base interactions energy: -224.746 where: short stacking energy: -111.949 Base-Backbone interact. energy: 0.214 local terms energy: -127.397026 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -28.030 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: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -215.965841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.965841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.965841 (E_RNA) where: Base-Base interactions energy: -113.889 where: short stacking energy: -74.174 Base-Backbone interact. energy: -0.165 local terms energy: -101.912229 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -13.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -256.772530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.772530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.772530 (E_RNA) where: Base-Base interactions energy: -153.135 where: short stacking energy: -77.577 Base-Backbone interact. energy: 1.062 local terms energy: -104.699195 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -14.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -141.435064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.435064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.435064 (E_RNA) where: Base-Base interactions energy: -70.222 where: short stacking energy: -40.931 Base-Backbone interact. energy: 0.050 local terms energy: -71.262302 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: 5.257 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: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -125.348779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.348779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.348779 (E_RNA) where: Base-Base interactions energy: -34.255 where: short stacking energy: -33.347 Base-Backbone interact. energy: -1.180 local terms energy: -89.913377 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: 0.275 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: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -470.669951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.669951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.669951 (E_RNA) where: Base-Base interactions energy: -320.253 where: short stacking energy: -144.194 Base-Backbone interact. energy: -0.079 local terms energy: -150.337630 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -44.242 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: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -413.389423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.389423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.389423 (E_RNA) where: Base-Base interactions energy: -280.746 where: short stacking energy: -123.903 Base-Backbone interact. energy: -1.004 local terms energy: -131.640073 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -32.458 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: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -432.267799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.267799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.267799 (E_RNA) where: Base-Base interactions energy: -279.141 where: short stacking energy: -152.492 Base-Backbone interact. energy: -0.006 local terms energy: -153.120977 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -371.974864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.974864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.974864 (E_RNA) where: Base-Base interactions energy: -248.746 where: short stacking energy: -120.596 Base-Backbone interact. energy: -0.166 local terms energy: -123.062658 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -33.250 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: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -315.563149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.563149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.563149 (E_RNA) where: Base-Base interactions energy: -198.452 where: short stacking energy: -96.899 Base-Backbone interact. energy: -0.202 local terms energy: -116.908755 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -19.519 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: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -318.029644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.029644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.029644 (E_RNA) where: Base-Base interactions energy: -202.782 where: short stacking energy: -100.532 Base-Backbone interact. energy: -2.294 local terms energy: -112.953326 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -21.455 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: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -213.335632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.335632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.335632 (E_RNA) where: Base-Base interactions energy: -106.759 where: short stacking energy: -74.697 Base-Backbone interact. energy: -0.139 local terms energy: -106.437433 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -19.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -252.633699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.633699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.633699 (E_RNA) where: Base-Base interactions energy: -137.252 where: short stacking energy: -80.811 Base-Backbone interact. energy: 0.058 local terms energy: -115.439806 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -13.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -149.314442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.314442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.314442 (E_RNA) where: Base-Base interactions energy: -65.215 where: short stacking energy: -47.684 Base-Backbone interact. energy: -0.559 local terms energy: -83.539875 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -10.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -199.911573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.911573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.911573 (E_RNA) where: Base-Base interactions energy: -119.971 where: short stacking energy: -67.507 Base-Backbone interact. energy: 1.584 local terms energy: -81.524328 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -8.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -461.785666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.785666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.785666 (E_RNA) where: Base-Base interactions energy: -312.573 where: short stacking energy: -149.151 Base-Backbone interact. energy: -0.018 local terms energy: -149.194335 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -423.318437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.318437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.318437 (E_RNA) where: Base-Base interactions energy: -285.138 where: short stacking energy: -136.051 Base-Backbone interact. energy: -0.249 local terms energy: -137.931628 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -437.355631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.355631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.355631 (E_RNA) where: Base-Base interactions energy: -286.529 where: short stacking energy: -139.886 Base-Backbone interact. energy: -0.003 local terms energy: -150.822970 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -41.556 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: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -379.625079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.625079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.625079 (E_RNA) where: Base-Base interactions energy: -248.386 where: short stacking energy: -118.573 Base-Backbone interact. energy: -0.203 local terms energy: -131.035566 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -341.495002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.495002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.495002 (E_RNA) where: Base-Base interactions energy: -222.194 where: short stacking energy: -107.325 Base-Backbone interact. energy: -0.009 local terms energy: -119.292578 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -26.759 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: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -321.132775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.132775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.132775 (E_RNA) where: Base-Base interactions energy: -212.329 where: short stacking energy: -104.553 Base-Backbone interact. energy: 3.410 local terms energy: -112.213825 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -233.744020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.744020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.744020 (E_RNA) where: Base-Base interactions energy: -131.138 where: short stacking energy: -72.543 Base-Backbone interact. energy: -0.455 local terms energy: -102.151661 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -19.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -202.092418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.092418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.092418 (E_RNA) where: Base-Base interactions energy: -97.757 where: short stacking energy: -66.126 Base-Backbone interact. energy: -0.050 local terms energy: -104.286173 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -15.361 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: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -221.202134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.202134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.202134 (E_RNA) where: Base-Base interactions energy: -114.073 where: short stacking energy: -65.125 Base-Backbone interact. energy: -0.126 local terms energy: -107.003305 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -15.206 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: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -124.204830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.204830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.204830 (E_RNA) where: Base-Base interactions energy: -46.760 where: short stacking energy: -45.295 Base-Backbone interact. energy: -0.045 local terms energy: -77.399265 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -12.773 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -3.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -461.490895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.490895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.490895 (E_RNA) where: Base-Base interactions energy: -308.879 where: short stacking energy: -146.492 Base-Backbone interact. energy: -0.055 local terms energy: -152.556902 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -44.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -452.619823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.619823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.619823 (E_RNA) where: Base-Base interactions energy: -299.222 where: short stacking energy: -149.124 Base-Backbone interact. energy: 0.164 local terms energy: -153.561870 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -411.123853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.123853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.123853 (E_RNA) where: Base-Base interactions energy: -272.359 where: short stacking energy: -118.970 Base-Backbone interact. energy: -0.297 local terms energy: -138.467541 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -380.114908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.114908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.114908 (E_RNA) where: Base-Base interactions energy: -254.422 where: short stacking energy: -131.562 Base-Backbone interact. energy: 0.127 local terms energy: -125.819493 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -339.984949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.984949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.984949 (E_RNA) where: Base-Base interactions energy: -203.818 where: short stacking energy: -112.894 Base-Backbone interact. energy: -0.184 local terms energy: -135.982967 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -31.438 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: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -239.343121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.343121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.343121 (E_RNA) where: Base-Base interactions energy: -134.264 where: short stacking energy: -83.313 Base-Backbone interact. energy: -0.200 local terms energy: -104.878479 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -18.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -307.953034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.953034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.953034 (E_RNA) where: Base-Base interactions energy: -205.276 where: short stacking energy: -87.257 Base-Backbone interact. energy: -1.206 local terms energy: -101.470873 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -240.084797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.084797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.084797 (E_RNA) where: Base-Base interactions energy: -130.592 where: short stacking energy: -75.448 Base-Backbone interact. energy: -0.313 local terms energy: -109.179817 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -21.611 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: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -196.824451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.824451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.824451 (E_RNA) where: Base-Base interactions energy: -94.767 where: short stacking energy: -62.623 Base-Backbone interact. energy: -1.231 local terms energy: -100.826906 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -14.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -125.097020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.097020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.097020 (E_RNA) where: Base-Base interactions energy: -41.007 where: short stacking energy: -29.188 Base-Backbone interact. energy: -0.234 local terms energy: -83.855847 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: 5.336 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: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -469.593582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.593582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.593582 (E_RNA) where: Base-Base interactions energy: -322.747 where: short stacking energy: -151.094 Base-Backbone interact. energy: -0.008 local terms energy: -146.838793 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -436.070954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.070954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.070954 (E_RNA) where: Base-Base interactions energy: -290.557 where: short stacking energy: -147.108 Base-Backbone interact. energy: 0.260 local terms energy: -145.773835 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -394.711851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.711851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.711851 (E_RNA) where: Base-Base interactions energy: -258.452 where: short stacking energy: -112.592 Base-Backbone interact. energy: -0.852 local terms energy: -135.408529 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -32.083 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: 36 Temperature: 1.050000 Total energy: -380.102260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.102260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.102260 (E_RNA) where: Base-Base interactions energy: -240.529 where: short stacking energy: -116.336 Base-Backbone interact. energy: -0.679 local terms energy: -138.894256 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -351.425399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.425399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.425399 (E_RNA) where: Base-Base interactions energy: -233.627 where: short stacking energy: -105.145 Base-Backbone interact. energy: -0.131 local terms energy: -117.667202 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -212.695886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.695886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.695886 (E_RNA) where: Base-Base interactions energy: -100.530 where: short stacking energy: -66.118 Base-Backbone interact. energy: -0.425 local terms energy: -111.740759 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -17.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -272.699978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.699978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.699978 (E_RNA) where: Base-Base interactions energy: -164.018 where: short stacking energy: -89.424 Base-Backbone interact. energy: -0.152 local terms energy: -108.529869 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -21.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -242.092500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.092500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.092500 (E_RNA) where: Base-Base interactions energy: -130.252 where: short stacking energy: -80.062 Base-Backbone interact. energy: -0.582 local terms energy: -111.258533 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -15.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -143.455491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.455491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.455491 (E_RNA) where: Base-Base interactions energy: -61.720 where: short stacking energy: -48.967 Base-Backbone interact. energy: -0.380 local terms energy: -81.354667 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -3.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -144.433633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.433633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.433633 (E_RNA) where: Base-Base interactions energy: -60.030 where: short stacking energy: -48.687 Base-Backbone interact. energy: 0.415 local terms energy: -84.818534 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -9.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -475.657583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.657583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.657583 (E_RNA) where: Base-Base interactions energy: -322.163 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.042 local terms energy: -153.453175 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -46.810 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: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -438.869838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.869838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.869838 (E_RNA) where: Base-Base interactions energy: -289.786 where: short stacking energy: -143.609 Base-Backbone interact. energy: -0.535 local terms energy: -148.548965 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -22.884 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: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -411.562302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.562302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.562302 (E_RNA) where: Base-Base interactions energy: -277.285 where: short stacking energy: -119.996 Base-Backbone interact. energy: -0.145 local terms energy: -134.132205 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -364.873878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.873878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.873878 (E_RNA) where: Base-Base interactions energy: -234.772 where: short stacking energy: -109.709 Base-Backbone interact. energy: -0.158 local terms energy: -129.944498 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -27.280 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: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -381.983595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.983595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.983595 (E_RNA) where: Base-Base interactions energy: -243.837 where: short stacking energy: -116.177 Base-Backbone interact. energy: -0.430 local terms energy: -137.716644 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -290.593106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.593106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.593106 (E_RNA) where: Base-Base interactions energy: -182.473 where: short stacking energy: -88.075 Base-Backbone interact. energy: -0.593 local terms energy: -107.527154 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -14.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -207.087397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.087397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.087397 (E_RNA) where: Base-Base interactions energy: -112.383 where: short stacking energy: -68.926 Base-Backbone interact. energy: -0.242 local terms energy: -94.462569 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -14.608 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: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -216.475613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.475613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.475613 (E_RNA) where: Base-Base interactions energy: -123.871 where: short stacking energy: -68.765 Base-Backbone interact. energy: 0.007 local terms energy: -92.611900 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -9.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -141.385911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.385911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.385911 (E_RNA) where: Base-Base interactions energy: -54.989 where: short stacking energy: -32.722 Base-Backbone interact. energy: -1.548 local terms energy: -84.848821 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: 3.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -127.136022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.136022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.136022 (E_RNA) where: Base-Base interactions energy: -41.211 where: short stacking energy: -37.470 Base-Backbone interact. energy: -1.577 local terms energy: -84.348253 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -5.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -457.661566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.661566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.661566 (E_RNA) where: Base-Base interactions energy: -314.105 where: short stacking energy: -146.362 Base-Backbone interact. energy: 1.110 local terms energy: -144.666805 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -441.573145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.573145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.573145 (E_RNA) where: Base-Base interactions energy: -296.109 where: short stacking energy: -143.112 Base-Backbone interact. energy: -0.699 local terms energy: -144.764480 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -417.082251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.082251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.082251 (E_RNA) where: Base-Base interactions energy: -276.600 where: short stacking energy: -126.764 Base-Backbone interact. energy: 0.152 local terms energy: -140.633982 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -357.551352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.551352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.551352 (E_RNA) where: Base-Base interactions energy: -216.386 where: short stacking energy: -110.033 Base-Backbone interact. energy: -0.088 local terms energy: -141.077668 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -365.511616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.511616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.511616 (E_RNA) where: Base-Base interactions energy: -246.644 where: short stacking energy: -102.083 Base-Backbone interact. energy: -0.757 local terms energy: -118.111172 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -287.446476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.446476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.446476 (E_RNA) where: Base-Base interactions energy: -190.831 where: short stacking energy: -91.667 Base-Backbone interact. energy: -0.601 local terms energy: -96.014347 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -18.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -238.654924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.654924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.654924 (E_RNA) where: Base-Base interactions energy: -142.235 where: short stacking energy: -87.135 Base-Backbone interact. energy: 1.052 local terms energy: -97.471974 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -11.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -192.111923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.111923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.111923 (E_RNA) where: Base-Base interactions energy: -108.682 where: short stacking energy: -58.567 Base-Backbone interact. energy: -0.520 local terms energy: -82.910170 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -1.878 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: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -149.835845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.835845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.835845 (E_RNA) where: Base-Base interactions energy: -53.723 where: short stacking energy: -42.862 Base-Backbone interact. energy: -0.505 local terms energy: -95.607838 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -4.284 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: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -122.570288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.570288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.570288 (E_RNA) where: Base-Base interactions energy: -49.055 where: short stacking energy: -36.938 Base-Backbone interact. energy: -0.771 local terms energy: -72.744291 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -11.556 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -453.820988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.820988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.820988 (E_RNA) where: Base-Base interactions energy: -302.010 where: short stacking energy: -148.225 Base-Backbone interact. energy: -0.384 local terms energy: -151.427231 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -46.298 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: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -447.476847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.476847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.476847 (E_RNA) where: Base-Base interactions energy: -290.040 where: short stacking energy: -136.034 Base-Backbone interact. energy: -0.010 local terms energy: -157.426464 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -414.187278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.187278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.187278 (E_RNA) where: Base-Base interactions energy: -269.524 where: short stacking energy: -122.076 Base-Backbone interact. energy: -0.094 local terms energy: -144.568870 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -396.222553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.222553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.222553 (E_RNA) where: Base-Base interactions energy: -267.977 where: short stacking energy: -114.160 Base-Backbone interact. energy: -0.766 local terms energy: -127.479258 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -31.625 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: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -361.547836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.547836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.547836 (E_RNA) where: Base-Base interactions energy: -240.230 where: short stacking energy: -113.642 Base-Backbone interact. energy: -0.076 local terms energy: -121.241758 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -234.914726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.914726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.914726 (E_RNA) where: Base-Base interactions energy: -130.229 where: short stacking energy: -78.110 Base-Backbone interact. energy: -0.302 local terms energy: -104.383542 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -19.190 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: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -257.668982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.668982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.668982 (E_RNA) where: Base-Base interactions energy: -159.119 where: short stacking energy: -72.568 Base-Backbone interact. energy: -1.938 local terms energy: -96.612007 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -10.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -154.358893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.358893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.358893 (E_RNA) where: Base-Base interactions energy: -57.544 where: short stacking energy: -48.096 Base-Backbone interact. energy: -0.210 local terms energy: -96.604895 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -5.674 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: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -144.150816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.150816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.150816 (E_RNA) where: Base-Base interactions energy: -57.115 where: short stacking energy: -56.130 Base-Backbone interact. energy: -0.930 local terms energy: -86.106530 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -7.148 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: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -130.825144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.825144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.825144 (E_RNA) where: Base-Base interactions energy: -41.287 where: short stacking energy: -40.071 Base-Backbone interact. energy: -1.213 local terms energy: -88.325440 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -12.495 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: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -454.027308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.027308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.027308 (E_RNA) where: Base-Base interactions energy: -299.072 where: short stacking energy: -136.919 Base-Backbone interact. energy: -0.043 local terms energy: -154.911358 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -447.620589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.620589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.620589 (E_RNA) where: Base-Base interactions energy: -296.410 where: short stacking energy: -150.416 Base-Backbone interact. energy: -0.128 local terms energy: -151.081823 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -48.857 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: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -426.921794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.921794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.921794 (E_RNA) where: Base-Base interactions energy: -278.505 where: short stacking energy: -135.241 Base-Backbone interact. energy: -0.107 local terms energy: -148.309794 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -372.814073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.814073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.814073 (E_RNA) where: Base-Base interactions energy: -252.046 where: short stacking energy: -112.955 Base-Backbone interact. energy: 5.733 local terms energy: -126.501183 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -341.852549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.852549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.852549 (E_RNA) where: Base-Base interactions energy: -218.849 where: short stacking energy: -102.990 Base-Backbone interact. energy: -2.056 local terms energy: -120.947831 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -22.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -252.905691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.905691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.905691 (E_RNA) where: Base-Base interactions energy: -136.990 where: short stacking energy: -86.854 Base-Backbone interact. energy: -0.638 local terms energy: -115.277316 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -20.595 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: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -268.490177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.490177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.490177 (E_RNA) where: Base-Base interactions energy: -164.940 where: short stacking energy: -87.958 Base-Backbone interact. energy: -0.180 local terms energy: -103.370586 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -146.137283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.137283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.137283 (E_RNA) where: Base-Base interactions energy: -50.903 where: short stacking energy: -50.399 Base-Backbone interact. energy: -0.215 local terms energy: -95.019656 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -4.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -135.168807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.168807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.168807 (E_RNA) where: Base-Base interactions energy: -54.604 where: short stacking energy: -43.555 Base-Backbone interact. energy: -0.010 local terms energy: -80.554419 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -2.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -134.183161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.183161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.183161 (E_RNA) where: Base-Base interactions energy: -47.708 where: short stacking energy: -47.289 Base-Backbone interact. energy: -0.259 local terms energy: -86.215935 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -3.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -455.051872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.051872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.051872 (E_RNA) where: Base-Base interactions energy: -311.573 where: short stacking energy: -145.822 Base-Backbone interact. energy: -0.169 local terms energy: -143.309833 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -439.896510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.896510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.896510 (E_RNA) where: Base-Base interactions energy: -289.836 where: short stacking energy: -147.138 Base-Backbone interact. energy: -0.012 local terms energy: -150.048165 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -414.581533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.581533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.581533 (E_RNA) where: Base-Base interactions energy: -270.301 where: short stacking energy: -122.390 Base-Backbone interact. energy: -0.239 local terms energy: -144.041816 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -392.244055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.244055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.244055 (E_RNA) where: Base-Base interactions energy: -256.270 where: short stacking energy: -129.356 Base-Backbone interact. energy: 1.688 local terms energy: -137.661909 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -358.608727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.608727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.608727 (E_RNA) where: Base-Base interactions energy: -217.195 where: short stacking energy: -113.341 Base-Backbone interact. energy: 0.002 local terms energy: -141.415955 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -31.634 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: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -273.922397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.922397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.922397 (E_RNA) where: Base-Base interactions energy: -156.233 where: short stacking energy: -87.223 Base-Backbone interact. energy: -0.831 local terms energy: -116.858918 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -16.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -224.184801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.184801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.184801 (E_RNA) where: Base-Base interactions energy: -130.263 where: short stacking energy: -67.527 Base-Backbone interact. energy: 2.058 local terms energy: -95.979527 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -8.465 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: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -180.532678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.532678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.532678 (E_RNA) where: Base-Base interactions energy: -93.042 where: short stacking energy: -52.394 Base-Backbone interact. energy: -0.439 local terms energy: -87.051674 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -18.017 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: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -138.995408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.995408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.995408 (E_RNA) where: Base-Base interactions energy: -51.673 where: short stacking energy: -51.048 Base-Backbone interact. energy: -0.626 local terms energy: -86.695647 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -4.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -124.376759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.376759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.376759 (E_RNA) where: Base-Base interactions energy: -49.547 where: short stacking energy: -40.756 Base-Backbone interact. energy: -0.249 local terms energy: -74.581437 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: 0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -454.161741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.161741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.161741 (E_RNA) where: Base-Base interactions energy: -296.105 where: short stacking energy: -137.308 Base-Backbone interact. energy: -0.299 local terms energy: -157.757716 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -444.282637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.282637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.282637 (E_RNA) where: Base-Base interactions energy: -298.971 where: short stacking energy: -127.675 Base-Backbone interact. energy: -0.345 local terms energy: -144.966170 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -420.578561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.578561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.578561 (E_RNA) where: Base-Base interactions energy: -277.790 where: short stacking energy: -130.605 Base-Backbone interact. energy: -0.763 local terms energy: -142.025313 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -382.387205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.387205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.387205 (E_RNA) where: Base-Base interactions energy: -251.576 where: short stacking energy: -122.459 Base-Backbone interact. energy: -0.119 local terms energy: -130.691295 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -34.075 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: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -342.530888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.530888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.530888 (E_RNA) where: Base-Base interactions energy: -217.742 where: short stacking energy: -101.213 Base-Backbone interact. energy: -0.022 local terms energy: -124.767312 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -274.011698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.011698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.011698 (E_RNA) where: Base-Base interactions energy: -170.794 where: short stacking energy: -98.274 Base-Backbone interact. energy: -0.449 local terms energy: -102.768361 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -24.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -261.777041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.777041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.777041 (E_RNA) where: Base-Base interactions energy: -148.417 where: short stacking energy: -87.996 Base-Backbone interact. energy: -0.416 local terms energy: -112.944459 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -22.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -147.343142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.343142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.343142 (E_RNA) where: Base-Base interactions energy: -65.413 where: short stacking energy: -50.940 Base-Backbone interact. energy: -1.204 local terms energy: -80.726579 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -5.176 tors. eta vs tors. theta energy: 1.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -152.654701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.654701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.654701 (E_RNA) where: Base-Base interactions energy: -74.811 where: short stacking energy: -40.064 Base-Backbone interact. energy: 1.834 local terms energy: -79.677429 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: 0.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -141.441669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.441669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.441669 (E_RNA) where: Base-Base interactions energy: -62.401 where: short stacking energy: -36.949 Base-Backbone interact. energy: -1.054 local terms energy: -77.986572 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -0.547 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: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -454.462591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.462591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.462591 (E_RNA) where: Base-Base interactions energy: -300.482 where: short stacking energy: -151.347 Base-Backbone interact. energy: -0.004 local terms energy: -153.976211 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -463.273902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.273902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.273902 (E_RNA) where: Base-Base interactions energy: -310.379 where: short stacking energy: -148.894 Base-Backbone interact. energy: -0.005 local terms energy: -152.890106 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -45.007 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: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -409.028411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.028411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.028411 (E_RNA) where: Base-Base interactions energy: -275.991 where: short stacking energy: -128.403 Base-Backbone interact. energy: -0.951 local terms energy: -132.085876 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -373.522245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.522245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.522245 (E_RNA) where: Base-Base interactions energy: -252.278 where: short stacking energy: -118.024 Base-Backbone interact. energy: 0.619 local terms energy: -121.863272 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -29.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -316.319700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.319700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.319700 (E_RNA) where: Base-Base interactions energy: -198.428 where: short stacking energy: -96.458 Base-Backbone interact. energy: -0.099 local terms energy: -117.793275 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -19.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -321.809605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.809605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.809605 (E_RNA) where: Base-Base interactions energy: -210.757 where: short stacking energy: -94.780 Base-Backbone interact. energy: 1.713 local terms energy: -112.765875 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -253.669354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.669354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.669354 (E_RNA) where: Base-Base interactions energy: -157.994 where: short stacking energy: -87.027 Base-Backbone interact. energy: -0.155 local terms energy: -95.520528 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -16.688 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: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -179.007895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.007895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.007895 (E_RNA) where: Base-Base interactions energy: -90.496 where: short stacking energy: -56.626 Base-Backbone interact. energy: -0.360 local terms energy: -88.151837 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -6.574 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: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -141.529861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.529861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.529861 (E_RNA) where: Base-Base interactions energy: -50.005 where: short stacking energy: -36.017 Base-Backbone interact. energy: -0.623 local terms energy: -90.902050 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: 3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -129.520537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.520537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.520537 (E_RNA) where: Base-Base interactions energy: -42.583 where: short stacking energy: -36.250 Base-Backbone interact. energy: -0.220 local terms energy: -86.717825 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: 4.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -465.769281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.769281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.769281 (E_RNA) where: Base-Base interactions energy: -313.613 where: short stacking energy: -143.405 Base-Backbone interact. energy: -0.045 local terms energy: -152.110806 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -45.089 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: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -448.523058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.523058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.523058 (E_RNA) where: Base-Base interactions energy: -300.093 where: short stacking energy: -143.502 Base-Backbone interact. energy: -0.260 local terms energy: -148.170469 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -425.865063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.865063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.865063 (E_RNA) where: Base-Base interactions energy: -285.797 where: short stacking energy: -129.905 Base-Backbone interact. energy: 2.279 local terms energy: -142.347099 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -36.237 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: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -365.570025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.570025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.570025 (E_RNA) where: Base-Base interactions energy: -239.369 where: short stacking energy: -114.661 Base-Backbone interact. energy: -0.297 local terms energy: -125.904307 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -332.512036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.512036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.512036 (E_RNA) where: Base-Base interactions energy: -218.204 where: short stacking energy: -100.552 Base-Backbone interact. energy: -0.538 local terms energy: -113.770299 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -325.997415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.997415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.997415 (E_RNA) where: Base-Base interactions energy: -200.143 where: short stacking energy: -104.720 Base-Backbone interact. energy: -0.361 local terms energy: -125.493623 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -250.908329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.908329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.908329 (E_RNA) where: Base-Base interactions energy: -133.836 where: short stacking energy: -73.997 Base-Backbone interact. energy: -0.478 local terms energy: -116.594514 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -17.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -167.200483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.200483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.200483 (E_RNA) where: Base-Base interactions energy: -84.387 where: short stacking energy: -48.637 Base-Backbone interact. energy: 1.061 local terms energy: -83.874589 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -0.926 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: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -150.795881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.795881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.795881 (E_RNA) where: Base-Base interactions energy: -63.943 where: short stacking energy: -56.083 Base-Backbone interact. energy: -1.180 local terms energy: -85.672745 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -1.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -128.848175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.848175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.848175 (E_RNA) where: Base-Base interactions energy: -44.306 where: short stacking energy: -38.053 Base-Backbone interact. energy: 1.148 local terms energy: -85.690076 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -1.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -463.672263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.672263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.672263 (E_RNA) where: Base-Base interactions energy: -311.168 where: short stacking energy: -151.639 Base-Backbone interact. energy: -0.056 local terms energy: -152.448342 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -438.709983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.709983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.709983 (E_RNA) where: Base-Base interactions energy: -281.920 where: short stacking energy: -135.145 Base-Backbone interact. energy: 0.109 local terms energy: -156.899449 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -43.847 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: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -425.392926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.392926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.392926 (E_RNA) where: Base-Base interactions energy: -284.127 where: short stacking energy: -131.227 Base-Backbone interact. energy: -0.303 local terms energy: -140.962567 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -351.312867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.312867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.312867 (E_RNA) where: Base-Base interactions energy: -222.099 where: short stacking energy: -103.096 Base-Backbone interact. energy: -0.113 local terms energy: -129.100968 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -359.818725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.818725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.818725 (E_RNA) where: Base-Base interactions energy: -230.318 where: short stacking energy: -97.939 Base-Backbone interact. energy: -0.088 local terms energy: -129.412954 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -23.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -278.199012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.199012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.199012 (E_RNA) where: Base-Base interactions energy: -163.617 where: short stacking energy: -101.004 Base-Backbone interact. energy: -1.353 local terms energy: -113.228787 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -24.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -290.629963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.629963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.629963 (E_RNA) where: Base-Base interactions energy: -180.325 where: short stacking energy: -77.912 Base-Backbone interact. energy: -0.243 local terms energy: -110.061940 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -16.290 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: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -180.653739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.653739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.653739 (E_RNA) where: Base-Base interactions energy: -78.258 where: short stacking energy: -40.996 Base-Backbone interact. energy: -0.570 local terms energy: -101.825932 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -4.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -141.668615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.668615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.668615 (E_RNA) where: Base-Base interactions energy: -52.952 where: short stacking energy: -51.210 Base-Backbone interact. energy: 1.107 local terms energy: -89.823398 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -9.459 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: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -122.353789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.353789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.353789 (E_RNA) where: Base-Base interactions energy: -31.918 where: short stacking energy: -30.183 Base-Backbone interact. energy: -0.711 local terms energy: -89.724807 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -1.736 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: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -443.351453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.351453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.351453 (E_RNA) where: Base-Base interactions energy: -301.135 where: short stacking energy: -144.773 Base-Backbone interact. energy: -0.134 local terms energy: -142.082061 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -46.712 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: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -456.251987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.251987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.251987 (E_RNA) where: Base-Base interactions energy: -308.499 where: short stacking energy: -149.455 Base-Backbone interact. energy: -0.001 local terms energy: -147.752127 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -417.919336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.919336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.919336 (E_RNA) where: Base-Base interactions energy: -269.854 where: short stacking energy: -124.282 Base-Backbone interact. energy: 3.180 local terms energy: -151.245232 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -351.517970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.517970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.517970 (E_RNA) where: Base-Base interactions energy: -220.138 where: short stacking energy: -107.688 Base-Backbone interact. energy: -0.202 local terms energy: -131.177991 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -27.259 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: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -355.877333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.877333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.877333 (E_RNA) where: Base-Base interactions energy: -241.794 where: short stacking energy: -106.556 Base-Backbone interact. energy: -0.107 local terms energy: -113.976599 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -14.092 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: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -280.135421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.135421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.135421 (E_RNA) where: Base-Base interactions energy: -164.303 where: short stacking energy: -104.215 Base-Backbone interact. energy: 0.323 local terms energy: -116.155509 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -265.623351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.623351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.623351 (E_RNA) where: Base-Base interactions energy: -154.874 where: short stacking energy: -81.133 Base-Backbone interact. energy: -0.916 local terms energy: -109.833465 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -14.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -137.703187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.703187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.703187 (E_RNA) where: Base-Base interactions energy: -50.847 where: short stacking energy: -34.030 Base-Backbone interact. energy: -0.463 local terms energy: -86.393491 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: 0.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -130.322856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.322856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.322856 (E_RNA) where: Base-Base interactions energy: -50.148 where: short stacking energy: -38.861 Base-Backbone interact. energy: -1.250 local terms energy: -78.925663 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: 0.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -123.285032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.285032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.285032 (E_RNA) where: Base-Base interactions energy: -44.941 where: short stacking energy: -32.287 Base-Backbone interact. energy: 0.060 local terms energy: -78.403911 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: 5.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -453.455398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.455398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.455398 (E_RNA) where: Base-Base interactions energy: -301.372 where: short stacking energy: -155.190 Base-Backbone interact. energy: -0.011 local terms energy: -152.072299 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -444.595830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.595830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.595830 (E_RNA) where: Base-Base interactions energy: -301.245 where: short stacking energy: -141.489 Base-Backbone interact. energy: -0.127 local terms energy: -143.223550 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -407.311207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.311207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.311207 (E_RNA) where: Base-Base interactions energy: -263.007 where: short stacking energy: -128.909 Base-Backbone interact. energy: -0.022 local terms energy: -144.281446 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -33.508 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: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -373.375260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.375260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.375260 (E_RNA) where: Base-Base interactions energy: -245.028 where: short stacking energy: -113.876 Base-Backbone interact. energy: -0.165 local terms energy: -128.182783 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -21.445 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: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -353.216009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.216009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.216009 (E_RNA) where: Base-Base interactions energy: -239.637 where: short stacking energy: -95.243 Base-Backbone interact. energy: -0.817 local terms energy: -112.761411 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -21.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -278.041330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.041330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.041330 (E_RNA) where: Base-Base interactions energy: -173.388 where: short stacking energy: -86.933 Base-Backbone interact. energy: -0.601 local terms energy: -104.052055 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -13.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -258.589034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.589034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.589034 (E_RNA) where: Base-Base interactions energy: -140.682 where: short stacking energy: -88.504 Base-Backbone interact. energy: -0.066 local terms energy: -117.841250 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -155.191363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.191363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.191363 (E_RNA) where: Base-Base interactions energy: -69.616 where: short stacking energy: -55.778 Base-Backbone interact. energy: -1.418 local terms energy: -84.157697 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -3.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -130.448227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.448227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.448227 (E_RNA) where: Base-Base interactions energy: -56.830 where: short stacking energy: -51.988 Base-Backbone interact. energy: -0.974 local terms energy: -72.643681 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: 0.860 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: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -137.216466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.216466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.216466 (E_RNA) where: Base-Base interactions energy: -62.537 where: short stacking energy: -40.898 Base-Backbone interact. energy: 0.614 local terms energy: -75.293217 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -11.493 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: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -460.751150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.751150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.751150 (E_RNA) where: Base-Base interactions energy: -311.548 where: short stacking energy: -146.937 Base-Backbone interact. energy: -0.338 local terms energy: -148.865135 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -43.882 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: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -442.827203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.827203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.827203 (E_RNA) where: Base-Base interactions energy: -292.161 where: short stacking energy: -138.681 Base-Backbone interact. energy: -0.075 local terms energy: -150.591300 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -413.557082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.557082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.557082 (E_RNA) where: Base-Base interactions energy: -275.816 where: short stacking energy: -119.621 Base-Backbone interact. energy: -0.408 local terms energy: -137.333650 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -30.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -370.818948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.818948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.818948 (E_RNA) where: Base-Base interactions energy: -238.848 where: short stacking energy: -109.953 Base-Backbone interact. energy: -0.246 local terms energy: -131.724736 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -301.405777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.405777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.405777 (E_RNA) where: Base-Base interactions energy: -186.808 where: short stacking energy: -93.044 Base-Backbone interact. energy: -0.143 local terms energy: -114.455490 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -14.874 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: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -330.047853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.047853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.047853 (E_RNA) where: Base-Base interactions energy: -233.022 where: short stacking energy: -97.034 Base-Backbone interact. energy: 0.641 local terms energy: -97.667253 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -17.201 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: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -275.856948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.856948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.856948 (E_RNA) where: Base-Base interactions energy: -173.510 where: short stacking energy: -83.186 Base-Backbone interact. energy: 0.087 local terms energy: -102.433283 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -155.890325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.890325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.890325 (E_RNA) where: Base-Base interactions energy: -62.895 where: short stacking energy: -41.133 Base-Backbone interact. energy: -0.711 local terms energy: -92.283820 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -9.110 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: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -167.820044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.820044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.820044 (E_RNA) where: Base-Base interactions energy: -85.305 where: short stacking energy: -41.551 Base-Backbone interact. energy: -1.195 local terms energy: -81.319945 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -16.518 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: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -124.768135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.768135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.768135 (E_RNA) where: Base-Base interactions energy: -34.748 where: short stacking energy: -31.337 Base-Backbone interact. energy: -1.228 local terms energy: -88.791857 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -13.094 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: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -459.767372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.767372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.767372 (E_RNA) where: Base-Base interactions energy: -307.621 where: short stacking energy: -149.737 Base-Backbone interact. energy: -0.100 local terms energy: -152.046714 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -43.131 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: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -436.736893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.736893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.736893 (E_RNA) where: Base-Base interactions energy: -286.329 where: short stacking energy: -143.948 Base-Backbone interact. energy: -0.066 local terms energy: -150.342680 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -402.852855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.852855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.852855 (E_RNA) where: Base-Base interactions energy: -262.257 where: short stacking energy: -114.861 Base-Backbone interact. energy: 0.632 local terms energy: -141.228226 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -371.045539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.045539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.045539 (E_RNA) where: Base-Base interactions energy: -240.376 where: short stacking energy: -106.667 Base-Backbone interact. energy: 1.104 local terms energy: -131.773853 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -290.271758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.271758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.271758 (E_RNA) where: Base-Base interactions energy: -178.113 where: short stacking energy: -77.005 Base-Backbone interact. energy: -1.013 local terms energy: -111.145467 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -12.743 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: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -343.522780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.522780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.522780 (E_RNA) where: Base-Base interactions energy: -224.690 where: short stacking energy: -93.573 Base-Backbone interact. energy: -0.773 local terms energy: -118.059846 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -17.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -291.361399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.361399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.361399 (E_RNA) where: Base-Base interactions energy: -177.085 where: short stacking energy: -85.997 Base-Backbone interact. energy: -0.158 local terms energy: -114.117489 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -16.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -185.157827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.157827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.157827 (E_RNA) where: Base-Base interactions energy: -87.541 where: short stacking energy: -56.853 Base-Backbone interact. energy: -0.161 local terms energy: -97.456138 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -8.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -216.712407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.712407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.712407 (E_RNA) where: Base-Base interactions energy: -124.937 where: short stacking energy: -57.198 Base-Backbone interact. energy: -0.855 local terms energy: -90.919750 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -7.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -124.327596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.327596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.327596 (E_RNA) where: Base-Base interactions energy: -37.909 where: short stacking energy: -34.155 Base-Backbone interact. energy: 0.208 local terms energy: -86.626624 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -0.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -463.735575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.735575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.735575 (E_RNA) where: Base-Base interactions energy: -322.634 where: short stacking energy: -146.823 Base-Backbone interact. energy: -0.529 local terms energy: -140.572616 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -444.550147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.550147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.550147 (E_RNA) where: Base-Base interactions energy: -302.503 where: short stacking energy: -150.841 Base-Backbone interact. energy: -0.411 local terms energy: -141.636334 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -400.629161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.629161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.629161 (E_RNA) where: Base-Base interactions energy: -258.828 where: short stacking energy: -109.075 Base-Backbone interact. energy: -0.146 local terms energy: -141.655685 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -32.049 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: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -370.250399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.250399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.250399 (E_RNA) where: Base-Base interactions energy: -246.415 where: short stacking energy: -108.856 Base-Backbone interact. energy: -0.275 local terms energy: -123.560505 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -311.680915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.680915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.680915 (E_RNA) where: Base-Base interactions energy: -206.541 where: short stacking energy: -96.598 Base-Backbone interact. energy: 0.737 local terms energy: -105.876393 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -17.170 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: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -272.630627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.630627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.630627 (E_RNA) where: Base-Base interactions energy: -157.379 where: short stacking energy: -82.214 Base-Backbone interact. energy: -0.033 local terms energy: -115.218100 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -20.121 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: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -288.259705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.259705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.259705 (E_RNA) where: Base-Base interactions energy: -172.487 where: short stacking energy: -84.740 Base-Backbone interact. energy: 1.683 local terms energy: -117.455528 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -191.730528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.730528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.730528 (E_RNA) where: Base-Base interactions energy: -83.688 where: short stacking energy: -47.145 Base-Backbone interact. energy: -0.286 local terms energy: -107.756530 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -216.249482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.249482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.249482 (E_RNA) where: Base-Base interactions energy: -119.974 where: short stacking energy: -67.378 Base-Backbone interact. energy: 2.099 local terms energy: -98.374584 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -8.481 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: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -142.918501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.918501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.918501 (E_RNA) where: Base-Base interactions energy: -56.937 where: short stacking energy: -44.099 Base-Backbone interact. energy: -0.279 local terms energy: -85.702389 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -3.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -461.608177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.608177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.608177 (E_RNA) where: Base-Base interactions energy: -308.314 where: short stacking energy: -134.178 Base-Backbone interact. energy: -0.330 local terms energy: -152.964056 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -443.503854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.503854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.503854 (E_RNA) where: Base-Base interactions energy: -296.584 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.044 local terms energy: -146.876559 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -398.653106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.653106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.653106 (E_RNA) where: Base-Base interactions energy: -253.777 where: short stacking energy: -117.648 Base-Backbone interact. energy: -0.334 local terms energy: -144.542124 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -37.554 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: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -367.917647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.917647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.917647 (E_RNA) where: Base-Base interactions energy: -235.755 where: short stacking energy: -104.414 Base-Backbone interact. energy: -0.252 local terms energy: -131.910815 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -28.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -322.089228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.089228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.089228 (E_RNA) where: Base-Base interactions energy: -216.587 where: short stacking energy: -101.505 Base-Backbone interact. energy: 1.237 local terms energy: -106.739062 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -273.056651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.056651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.056651 (E_RNA) where: Base-Base interactions energy: -154.550 where: short stacking energy: -90.136 Base-Backbone interact. energy: -0.265 local terms energy: -118.241027 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -25.894 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: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -293.401641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.401641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.401641 (E_RNA) where: Base-Base interactions energy: -183.886 where: short stacking energy: -81.460 Base-Backbone interact. energy: -0.332 local terms energy: -109.184209 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -16.590 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: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -221.478558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.478558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.478558 (E_RNA) where: Base-Base interactions energy: -125.773 where: short stacking energy: -66.130 Base-Backbone interact. energy: -0.860 local terms energy: -94.845621 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -10.035 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: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -185.014796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.014796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.014796 (E_RNA) where: Base-Base interactions energy: -91.676 where: short stacking energy: -56.103 Base-Backbone interact. energy: -0.634 local terms energy: -92.705077 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -5.921 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: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -133.035222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.035222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.035222 (E_RNA) where: Base-Base interactions energy: -50.444 where: short stacking energy: -47.203 Base-Backbone interact. energy: -0.164 local terms energy: -82.427068 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: 2.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -469.635787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.635787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.635787 (E_RNA) where: Base-Base interactions energy: -316.040 where: short stacking energy: -139.790 Base-Backbone interact. energy: -0.348 local terms energy: -153.248073 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -435.756183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.756183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.756183 (E_RNA) where: Base-Base interactions energy: -285.976 where: short stacking energy: -130.722 Base-Backbone interact. energy: -0.011 local terms energy: -149.769079 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -43.986 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: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -415.593138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.593138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.593138 (E_RNA) where: Base-Base interactions energy: -276.077 where: short stacking energy: -119.884 Base-Backbone interact. energy: -0.448 local terms energy: -139.068189 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -30.072 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: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -373.861117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.861117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.861117 (E_RNA) where: Base-Base interactions energy: -240.457 where: short stacking energy: -106.600 Base-Backbone interact. energy: -0.442 local terms energy: -132.962817 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -327.870017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.870017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.870017 (E_RNA) where: Base-Base interactions energy: -205.118 where: short stacking energy: -97.800 Base-Backbone interact. energy: -0.239 local terms energy: -122.513581 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -246.085909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.085909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.085909 (E_RNA) where: Base-Base interactions energy: -138.220 where: short stacking energy: -78.763 Base-Backbone interact. energy: -0.683 local terms energy: -107.182525 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -13.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -297.325383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.325383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.325383 (E_RNA) where: Base-Base interactions energy: -173.197 where: short stacking energy: -95.292 Base-Backbone interact. energy: -0.742 local terms energy: -123.385989 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -25.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -218.337225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.337225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.337225 (E_RNA) where: Base-Base interactions energy: -127.250 where: short stacking energy: -70.984 Base-Backbone interact. energy: -0.843 local terms energy: -90.243497 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -5.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -162.594616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.594616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.594616 (E_RNA) where: Base-Base interactions energy: -72.022 where: short stacking energy: -43.319 Base-Backbone interact. energy: -0.266 local terms energy: -90.307182 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: 1.831 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: 52 Temperature: 1.350000 Total energy: -143.609270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.609270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.609270 (E_RNA) where: Base-Base interactions energy: -57.248 where: short stacking energy: -33.671 Base-Backbone interact. energy: -0.334 local terms energy: -86.026763 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: 2.644 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: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -465.979118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.979118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.979118 (E_RNA) where: Base-Base interactions energy: -308.636 where: short stacking energy: -148.652 Base-Backbone interact. energy: -0.132 local terms energy: -157.210952 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -436.293530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.293530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.293530 (E_RNA) where: Base-Base interactions energy: -297.857 where: short stacking energy: -151.200 Base-Backbone interact. energy: 0.511 local terms energy: -138.947929 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -19.930 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: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -405.310828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.310828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.310828 (E_RNA) where: Base-Base interactions energy: -265.078 where: short stacking energy: -123.353 Base-Backbone interact. energy: -0.007 local terms energy: -140.226384 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -385.959186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.959186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.959186 (E_RNA) where: Base-Base interactions energy: -256.018 where: short stacking energy: -140.046 Base-Backbone interact. energy: -0.135 local terms energy: -129.805743 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -327.134749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.134749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.134749 (E_RNA) where: Base-Base interactions energy: -200.950 where: short stacking energy: -101.164 Base-Backbone interact. energy: 0.431 local terms energy: -126.615711 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -313.156495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.156495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.156495 (E_RNA) where: Base-Base interactions energy: -197.889 where: short stacking energy: -103.100 Base-Backbone interact. energy: -0.298 local terms energy: -114.969413 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -24.404 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: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -268.189857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.189857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.189857 (E_RNA) where: Base-Base interactions energy: -163.934 where: short stacking energy: -76.163 Base-Backbone interact. energy: 0.808 local terms energy: -105.063380 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -9.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -158.603659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.603659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.603659 (E_RNA) where: Base-Base interactions energy: -65.652 where: short stacking energy: -62.279 Base-Backbone interact. energy: -0.359 local terms energy: -92.592242 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -5.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -184.369753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.369753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.369753 (E_RNA) where: Base-Base interactions energy: -96.826 where: short stacking energy: -47.683 Base-Backbone interact. energy: -0.638 local terms energy: -86.905638 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: 2.936 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: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -152.951645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.951645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.951645 (E_RNA) where: Base-Base interactions energy: -71.330 where: short stacking energy: -49.212 Base-Backbone interact. energy: 0.043 local terms energy: -81.664952 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: 2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -466.500287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.500287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.500287 (E_RNA) where: Base-Base interactions energy: -309.625 where: short stacking energy: -148.554 Base-Backbone interact. energy: -0.435 local terms energy: -156.440105 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -440.735440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.735440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.735440 (E_RNA) where: Base-Base interactions energy: -296.481 where: short stacking energy: -144.802 Base-Backbone interact. energy: -0.917 local terms energy: -143.337058 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -397.073254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.073254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.073254 (E_RNA) where: Base-Base interactions energy: -250.738 where: short stacking energy: -114.759 Base-Backbone interact. energy: -1.184 local terms energy: -145.151024 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -372.465777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.465777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.465777 (E_RNA) where: Base-Base interactions energy: -252.254 where: short stacking energy: -125.161 Base-Backbone interact. energy: -0.505 local terms energy: -119.706907 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -29.497 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: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -349.054504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.054504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.054504 (E_RNA) where: Base-Base interactions energy: -226.838 where: short stacking energy: -100.406 Base-Backbone interact. energy: -0.004 local terms energy: -122.212532 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -29.192 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: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -308.226247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.226247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.226247 (E_RNA) where: Base-Base interactions energy: -190.141 where: short stacking energy: -99.014 Base-Backbone interact. energy: -0.311 local terms energy: -117.773707 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -28.945 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: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -266.063995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.063995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.063995 (E_RNA) where: Base-Base interactions energy: -168.590 where: short stacking energy: -73.328 Base-Backbone interact. energy: -0.391 local terms energy: -97.082846 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -6.705 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: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -162.658402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.658402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.658402 (E_RNA) where: Base-Base interactions energy: -62.154 where: short stacking energy: -47.476 Base-Backbone interact. energy: -0.355 local terms energy: -100.149712 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -1.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -155.827439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.827439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.827439 (E_RNA) where: Base-Base interactions energy: -58.270 where: short stacking energy: -51.043 Base-Backbone interact. energy: -0.534 local terms energy: -97.022739 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -8.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -188.229044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.229044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.229044 (E_RNA) where: Base-Base interactions energy: -101.857 where: short stacking energy: -49.655 Base-Backbone interact. energy: -0.458 local terms energy: -85.914213 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -5.147 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: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -454.606406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.606406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.606406 (E_RNA) where: Base-Base interactions energy: -312.509 where: short stacking energy: -138.031 Base-Backbone interact. energy: -0.131 local terms energy: -141.966543 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -461.853763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.853763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.853763 (E_RNA) where: Base-Base interactions energy: -304.332 where: short stacking energy: -143.607 Base-Backbone interact. energy: -0.610 local terms energy: -156.911948 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -44.347 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: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -407.696682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.696682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.696682 (E_RNA) where: Base-Base interactions energy: -261.612 where: short stacking energy: -129.979 Base-Backbone interact. energy: -1.737 local terms energy: -144.347638 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -395.788107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.788107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.788107 (E_RNA) where: Base-Base interactions energy: -270.802 where: short stacking energy: -123.511 Base-Backbone interact. energy: -0.842 local terms energy: -124.144107 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -317.057317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.057317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.057317 (E_RNA) where: Base-Base interactions energy: -200.226 where: short stacking energy: -103.673 Base-Backbone interact. energy: 0.379 local terms energy: -117.209591 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -20.128 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: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -300.697017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.697017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.697017 (E_RNA) where: Base-Base interactions energy: -188.946 where: short stacking energy: -92.755 Base-Backbone interact. energy: -0.595 local terms energy: -111.156475 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -18.242 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: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -284.128159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.128159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.128159 (E_RNA) where: Base-Base interactions energy: -175.423 where: short stacking energy: -73.078 Base-Backbone interact. energy: -0.781 local terms energy: -107.923946 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -14.482 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: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -156.464035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.464035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.464035 (E_RNA) where: Base-Base interactions energy: -57.378 where: short stacking energy: -49.223 Base-Backbone interact. energy: -0.300 local terms energy: -98.786020 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -5.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -142.052466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.052466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.052466 (E_RNA) where: Base-Base interactions energy: -64.327 where: short stacking energy: -58.241 Base-Backbone interact. energy: 1.768 local terms energy: -79.494091 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -184.511374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.511374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.511374 (E_RNA) where: Base-Base interactions energy: -101.171 where: short stacking energy: -53.559 Base-Backbone interact. energy: -0.461 local terms energy: -82.879630 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -446.879495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.879495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.879495 (E_RNA) where: Base-Base interactions energy: -302.866 where: short stacking energy: -136.746 Base-Backbone interact. energy: -0.470 local terms energy: -143.542935 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -441.641200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.641200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.641200 (E_RNA) where: Base-Base interactions energy: -295.525 where: short stacking energy: -126.887 Base-Backbone interact. energy: -0.219 local terms energy: -145.897110 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -409.899356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.899356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.899356 (E_RNA) where: Base-Base interactions energy: -270.485 where: short stacking energy: -118.687 Base-Backbone interact. energy: -0.116 local terms energy: -139.298931 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -405.382546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.382546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.382546 (E_RNA) where: Base-Base interactions energy: -261.142 where: short stacking energy: -126.926 Base-Backbone interact. energy: -0.012 local terms energy: -144.229161 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -19.954 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: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -328.734529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.734529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.734529 (E_RNA) where: Base-Base interactions energy: -202.787 where: short stacking energy: -90.840 Base-Backbone interact. energy: -0.491 local terms energy: -125.457007 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -313.700648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.700648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.700648 (E_RNA) where: Base-Base interactions energy: -197.666 where: short stacking energy: -89.875 Base-Backbone interact. energy: 1.427 local terms energy: -117.461786 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -284.401749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.401749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.401749 (E_RNA) where: Base-Base interactions energy: -178.627 where: short stacking energy: -87.184 Base-Backbone interact. energy: -1.207 local terms energy: -104.567687 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -18.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -143.383413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.383413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.383413 (E_RNA) where: Base-Base interactions energy: -59.739 where: short stacking energy: -55.849 Base-Backbone interact. energy: -0.177 local terms energy: -83.467157 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -4.550 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: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -213.997291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.997291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.997291 (E_RNA) where: Base-Base interactions energy: -126.950 where: short stacking energy: -66.326 Base-Backbone interact. energy: -0.567 local terms energy: -86.480304 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -132.472618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.472618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.472618 (E_RNA) where: Base-Base interactions energy: -44.486 where: short stacking energy: -43.219 Base-Backbone interact. energy: -0.267 local terms energy: -87.719591 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -4.672 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: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -455.100505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.100505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.100505 (E_RNA) where: Base-Base interactions energy: -297.951 where: short stacking energy: -141.138 Base-Backbone interact. energy: -0.783 local terms energy: -156.367304 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -456.756488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.756488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.756488 (E_RNA) where: Base-Base interactions energy: -294.980 where: short stacking energy: -143.998 Base-Backbone interact. energy: -0.705 local terms energy: -161.071256 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -44.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -412.381432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.381432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.381432 (E_RNA) where: Base-Base interactions energy: -273.704 where: short stacking energy: -122.884 Base-Backbone interact. energy: -1.887 local terms energy: -136.790764 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -395.204064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.204064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.204064 (E_RNA) where: Base-Base interactions energy: -268.693 where: short stacking energy: -112.268 Base-Backbone interact. energy: -0.713 local terms energy: -125.797953 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -24.015 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: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -314.362084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.362084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.362084 (E_RNA) where: Base-Base interactions energy: -202.240 where: short stacking energy: -93.299 Base-Backbone interact. energy: -0.433 local terms energy: -111.688557 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -307.748200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.748200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.748200 (E_RNA) where: Base-Base interactions energy: -209.219 where: short stacking energy: -92.808 Base-Backbone interact. energy: -0.416 local terms energy: -98.113648 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -14.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -287.982182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.982182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.982182 (E_RNA) where: Base-Base interactions energy: -192.228 where: short stacking energy: -71.693 Base-Backbone interact. energy: 0.554 local terms energy: -96.308114 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -4.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -213.317744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.317744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.317744 (E_RNA) where: Base-Base interactions energy: -135.417 where: short stacking energy: -70.935 Base-Backbone interact. energy: -0.899 local terms energy: -77.001339 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -4.614 tors. eta vs tors. theta energy: -12.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -149.849467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.849467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.849467 (E_RNA) where: Base-Base interactions energy: -48.179 where: short stacking energy: -41.559 Base-Backbone interact. energy: -0.081 local terms energy: -101.589526 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -132.833603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.833603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.833603 (E_RNA) where: Base-Base interactions energy: -48.759 where: short stacking energy: -40.440 Base-Backbone interact. energy: -0.188 local terms energy: -83.886034 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: 3.865 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: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -465.417551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.417551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.417551 (E_RNA) where: Base-Base interactions energy: -312.767 where: short stacking energy: -150.200 Base-Backbone interact. energy: -0.044 local terms energy: -152.606803 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -445.558094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.558094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.558094 (E_RNA) where: Base-Base interactions energy: -294.406 where: short stacking energy: -142.078 Base-Backbone interact. energy: -0.209 local terms energy: -150.942951 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -390.240923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.240923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.240923 (E_RNA) where: Base-Base interactions energy: -254.551 where: short stacking energy: -119.585 Base-Backbone interact. energy: -0.437 local terms energy: -135.252872 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -369.863365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.863365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.863365 (E_RNA) where: Base-Base interactions energy: -229.135 where: short stacking energy: -116.284 Base-Backbone interact. energy: -0.404 local terms energy: -140.324686 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -311.658424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.658424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.658424 (E_RNA) where: Base-Base interactions energy: -188.950 where: short stacking energy: -96.326 Base-Backbone interact. energy: 0.722 local terms energy: -123.430886 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -15.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -273.937515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.937515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.937515 (E_RNA) where: Base-Base interactions energy: -164.061 where: short stacking energy: -91.600 Base-Backbone interact. energy: -1.080 local terms energy: -108.796138 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -21.182 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: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -253.613206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.613206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.613206 (E_RNA) where: Base-Base interactions energy: -159.302 where: short stacking energy: -88.186 Base-Backbone interact. energy: -0.407 local terms energy: -93.903879 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -16.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -228.462779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.462779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.462779 (E_RNA) where: Base-Base interactions energy: -128.361 where: short stacking energy: -73.235 Base-Backbone interact. energy: -0.178 local terms energy: -99.924253 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -13.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -135.245234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.245234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.245234 (E_RNA) where: Base-Base interactions energy: -54.855 where: short stacking energy: -37.042 Base-Backbone interact. energy: 1.430 local terms energy: -81.820288 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -1.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -128.374391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.374391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.374391 (E_RNA) where: Base-Base interactions energy: -40.517 where: short stacking energy: -36.758 Base-Backbone interact. energy: 0.232 local terms energy: -88.089983 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -0.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -461.080578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.080578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.080578 (E_RNA) where: Base-Base interactions energy: -309.313 where: short stacking energy: -147.043 Base-Backbone interact. energy: -0.062 local terms energy: -151.705417 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -42.998 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: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -412.011535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.011535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.011535 (E_RNA) where: Base-Base interactions energy: -268.655 where: short stacking energy: -124.085 Base-Backbone interact. energy: -0.246 local terms energy: -143.110725 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -30.175 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: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -436.771910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.771910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.771910 (E_RNA) where: Base-Base interactions energy: -295.572 where: short stacking energy: -148.047 Base-Backbone interact. energy: -0.041 local terms energy: -141.159444 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -384.272044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.272044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.272044 (E_RNA) where: Base-Base interactions energy: -261.065 where: short stacking energy: -122.439 Base-Backbone interact. energy: -0.972 local terms energy: -122.235664 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -347.820933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.820933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.820933 (E_RNA) where: Base-Base interactions energy: -231.199 where: short stacking energy: -109.371 Base-Backbone interact. energy: -0.130 local terms energy: -116.492212 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -298.676478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.676478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.676478 (E_RNA) where: Base-Base interactions energy: -193.774 where: short stacking energy: -89.579 Base-Backbone interact. energy: -1.548 local terms energy: -103.354416 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -17.432 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: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -270.359697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.359697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.359697 (E_RNA) where: Base-Base interactions energy: -160.316 where: short stacking energy: -65.578 Base-Backbone interact. energy: 0.626 local terms energy: -110.670106 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -12.664 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: 59 Temperature: 1.250000 Total energy: -262.947396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.947396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.947396 (E_RNA) where: Base-Base interactions energy: -171.940 where: short stacking energy: -88.041 Base-Backbone interact. energy: -0.654 local terms energy: -90.353106 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -12.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -139.141321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.141321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.141321 (E_RNA) where: Base-Base interactions energy: -47.250 where: short stacking energy: -46.717 Base-Backbone interact. energy: -0.817 local terms energy: -91.074415 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -14.146 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: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -129.115608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.115608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.115608 (E_RNA) where: Base-Base interactions energy: -46.572 where: short stacking energy: -42.542 Base-Backbone interact. energy: -0.917 local terms energy: -81.626026 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -13.086 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: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -467.925106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.925106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.925106 (E_RNA) where: Base-Base interactions energy: -308.498 where: short stacking energy: -149.019 Base-Backbone interact. energy: -0.397 local terms energy: -159.029549 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -410.562801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.562801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.562801 (E_RNA) where: Base-Base interactions energy: -280.670 where: short stacking energy: -118.911 Base-Backbone interact. energy: -0.720 local terms energy: -129.172013 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -436.473327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.473327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.473327 (E_RNA) where: Base-Base interactions energy: -292.514 where: short stacking energy: -134.987 Base-Backbone interact. energy: -0.006 local terms energy: -143.953006 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -46.312 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: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -369.768100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.768100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.768100 (E_RNA) where: Base-Base interactions energy: -243.026 where: short stacking energy: -109.307 Base-Backbone interact. energy: -0.585 local terms energy: -126.157562 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -24.618 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: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -357.946502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.946502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.946502 (E_RNA) where: Base-Base interactions energy: -244.719 where: short stacking energy: -110.044 Base-Backbone interact. energy: 1.077 local terms energy: -114.304299 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -284.103470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.103470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.103470 (E_RNA) where: Base-Base interactions energy: -186.028 where: short stacking energy: -86.759 Base-Backbone interact. energy: -1.067 local terms energy: -97.008090 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -10.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -270.577268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.577268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.577268 (E_RNA) where: Base-Base interactions energy: -177.284 where: short stacking energy: -76.269 Base-Backbone interact. energy: 0.077 local terms energy: -93.370940 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -11.737 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: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -276.118541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.118541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.118541 (E_RNA) where: Base-Base interactions energy: -172.627 where: short stacking energy: -73.571 Base-Backbone interact. energy: 0.171 local terms energy: -103.662532 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -14.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -133.457188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.457188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.457188 (E_RNA) where: Base-Base interactions energy: -55.890 where: short stacking energy: -35.393 Base-Backbone interact. energy: -2.427 local terms energy: -75.140851 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: 9.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -141.845078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.845078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.845078 (E_RNA) where: Base-Base interactions energy: -62.018 where: short stacking energy: -36.605 Base-Backbone interact. energy: -0.235 local terms energy: -79.591363 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: 1.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -461.600667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.600667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.600667 (E_RNA) where: Base-Base interactions energy: -311.282 where: short stacking energy: -139.150 Base-Backbone interact. energy: -0.359 local terms energy: -149.960107 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -38.910 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: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -439.885079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.885079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.885079 (E_RNA) where: Base-Base interactions energy: -289.825 where: short stacking energy: -142.769 Base-Backbone interact. energy: -0.542 local terms energy: -149.517409 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -44.849 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: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -399.538126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.538126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.538126 (E_RNA) where: Base-Base interactions energy: -258.969 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.133 local terms energy: -140.435732 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -377.428344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.428344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.428344 (E_RNA) where: Base-Base interactions energy: -242.864 where: short stacking energy: -126.210 Base-Backbone interact. energy: -0.317 local terms energy: -134.247214 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -342.441474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.441474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.441474 (E_RNA) where: Base-Base interactions energy: -226.355 where: short stacking energy: -96.868 Base-Backbone interact. energy: -1.977 local terms energy: -114.109658 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -23.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -276.790688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.790688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.790688 (E_RNA) where: Base-Base interactions energy: -166.588 where: short stacking energy: -85.225 Base-Backbone interact. energy: 1.552 local terms energy: -111.754603 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -15.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -285.515966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.515966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.515966 (E_RNA) where: Base-Base interactions energy: -191.123 where: short stacking energy: -86.079 Base-Backbone interact. energy: -0.301 local terms energy: -94.092637 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -249.613018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.613018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.613018 (E_RNA) where: Base-Base interactions energy: -156.428 where: short stacking energy: -86.930 Base-Backbone interact. energy: 0.487 local terms energy: -93.672478 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -15.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -130.933551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.933551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.933551 (E_RNA) where: Base-Base interactions energy: -46.306 where: short stacking energy: -41.033 Base-Backbone interact. energy: -0.742 local terms energy: -83.885220 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: 2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -141.784135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.784135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.784135 (E_RNA) where: Base-Base interactions energy: -48.791 where: short stacking energy: -43.171 Base-Backbone interact. energy: 2.385 local terms energy: -95.378930 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -3.864 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: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -462.259815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.259815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.259815 (E_RNA) where: Base-Base interactions energy: -313.748 where: short stacking energy: -142.738 Base-Backbone interact. energy: -0.376 local terms energy: -148.135538 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -43.391 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: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -438.869184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.869184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.869184 (E_RNA) where: Base-Base interactions energy: -283.284 where: short stacking energy: -134.271 Base-Backbone interact. energy: -0.608 local terms energy: -154.977392 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -41.634 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: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -393.887458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.887458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.887458 (E_RNA) where: Base-Base interactions energy: -260.872 where: short stacking energy: -111.375 Base-Backbone interact. energy: -0.160 local terms energy: -132.854697 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -22.206 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: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -374.678108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.678108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.678108 (E_RNA) where: Base-Base interactions energy: -239.521 where: short stacking energy: -116.981 Base-Backbone interact. energy: -0.101 local terms energy: -135.055453 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -29.503 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: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -352.522560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.522560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.522560 (E_RNA) where: Base-Base interactions energy: -239.949 where: short stacking energy: -100.168 Base-Backbone interact. energy: -2.611 local terms energy: -109.962616 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -18.630 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: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -259.965726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.965726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.965726 (E_RNA) where: Base-Base interactions energy: -164.943 where: short stacking energy: -79.018 Base-Backbone interact. energy: -0.914 local terms energy: -94.109113 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -10.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -261.873807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.873807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.873807 (E_RNA) where: Base-Base interactions energy: -171.046 where: short stacking energy: -81.615 Base-Backbone interact. energy: -0.578 local terms energy: -90.250106 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -15.963 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: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -248.788752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.788752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.788752 (E_RNA) where: Base-Base interactions energy: -139.262 where: short stacking energy: -84.345 Base-Backbone interact. energy: -0.689 local terms energy: -108.837824 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -21.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -147.432217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.432217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.432217 (E_RNA) where: Base-Base interactions energy: -57.740 where: short stacking energy: -43.700 Base-Backbone interact. energy: 0.266 local terms energy: -89.958556 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -162.830953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.830953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.830953 (E_RNA) where: Base-Base interactions energy: -68.673 where: short stacking energy: -60.274 Base-Backbone interact. energy: -0.268 local terms energy: -93.890395 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: 2.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -467.427560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.427560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.427560 (E_RNA) where: Base-Base interactions energy: -318.098 where: short stacking energy: -152.372 Base-Backbone interact. energy: -0.143 local terms energy: -149.187268 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -45.463 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: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -449.767741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.767741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.767741 (E_RNA) where: Base-Base interactions energy: -297.521 where: short stacking energy: -151.481 Base-Backbone interact. energy: -0.911 local terms energy: -151.335478 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -400.892460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.892460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.892460 (E_RNA) where: Base-Base interactions energy: -258.707 where: short stacking energy: -109.923 Base-Backbone interact. energy: -0.389 local terms energy: -141.796834 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -28.064 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: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -382.230594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.230594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.230594 (E_RNA) where: Base-Base interactions energy: -249.688 where: short stacking energy: -115.352 Base-Backbone interact. energy: -0.114 local terms energy: -132.428470 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -339.124017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.124017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.124017 (E_RNA) where: Base-Base interactions energy: -221.338 where: short stacking energy: -90.252 Base-Backbone interact. energy: -2.155 local terms energy: -115.631165 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -15.367 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: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -304.683057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.683057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.683057 (E_RNA) where: Base-Base interactions energy: -206.218 where: short stacking energy: -84.505 Base-Backbone interact. energy: 0.059 local terms energy: -98.523570 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -14.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -267.407816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.407816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.407816 (E_RNA) where: Base-Base interactions energy: -161.582 where: short stacking energy: -84.081 Base-Backbone interact. energy: 1.160 local terms energy: -106.985694 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -18.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -245.838613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.838613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.838613 (E_RNA) where: Base-Base interactions energy: -141.823 where: short stacking energy: -64.378 Base-Backbone interact. energy: -0.240 local terms energy: -103.774939 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -143.291685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.291685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.291685 (E_RNA) where: Base-Base interactions energy: -53.404 where: short stacking energy: -41.510 Base-Backbone interact. energy: -0.263 local terms energy: -89.624461 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -5.348 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: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -188.438253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.438253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.438253 (E_RNA) where: Base-Base interactions energy: -103.528 where: short stacking energy: -47.294 Base-Backbone interact. energy: 1.270 local terms energy: -86.179883 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -3.477 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: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -452.609025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.609025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.609025 (E_RNA) where: Base-Base interactions energy: -305.628 where: short stacking energy: -143.546 Base-Backbone interact. energy: -0.003 local terms energy: -146.978400 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -436.638846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.638846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.638846 (E_RNA) where: Base-Base interactions energy: -293.037 where: short stacking energy: -140.647 Base-Backbone interact. energy: -0.645 local terms energy: -142.956729 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -418.787167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.787167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.787167 (E_RNA) where: Base-Base interactions energy: -276.898 where: short stacking energy: -125.893 Base-Backbone interact. energy: -0.223 local terms energy: -141.666398 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -37.133 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: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -381.378063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.378063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.378063 (E_RNA) where: Base-Base interactions energy: -248.213 where: short stacking energy: -133.703 Base-Backbone interact. energy: -0.227 local terms energy: -132.937671 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -32.620 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: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -353.318236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.318236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.318236 (E_RNA) where: Base-Base interactions energy: -242.643 where: short stacking energy: -114.989 Base-Backbone interact. energy: -0.899 local terms energy: -109.776061 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -30.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -325.968851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.968851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.968851 (E_RNA) where: Base-Base interactions energy: -210.096 where: short stacking energy: -98.651 Base-Backbone interact. energy: -0.691 local terms energy: -115.181922 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -22.210 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: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -281.782954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.782954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.782954 (E_RNA) where: Base-Base interactions energy: -175.734 where: short stacking energy: -76.954 Base-Backbone interact. energy: -1.395 local terms energy: -104.654782 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -16.302 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: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -222.337939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.337939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.337939 (E_RNA) where: Base-Base interactions energy: -126.946 where: short stacking energy: -59.894 Base-Backbone interact. energy: -0.073 local terms energy: -95.318989 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -4.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -182.567547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.567547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.567547 (E_RNA) where: Base-Base interactions energy: -89.903 where: short stacking energy: -39.813 Base-Backbone interact. energy: 0.760 local terms energy: -93.424725 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -0.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -127.871534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.871534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.871534 (E_RNA) where: Base-Base interactions energy: -51.715 where: short stacking energy: -30.881 Base-Backbone interact. energy: 0.888 local terms energy: -77.044039 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -461.405846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.405846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.405846 (E_RNA) where: Base-Base interactions energy: -303.100 where: short stacking energy: -142.894 Base-Backbone interact. energy: -0.055 local terms energy: -158.250613 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -41.687 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: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -440.340030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.340030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.340030 (E_RNA) where: Base-Base interactions energy: -282.432 where: short stacking energy: -140.753 Base-Backbone interact. energy: -1.643 local terms energy: -156.265586 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -415.657856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.657856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.657856 (E_RNA) where: Base-Base interactions energy: -275.730 where: short stacking energy: -133.428 Base-Backbone interact. energy: -0.308 local terms energy: -139.620240 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -38.216 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: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -362.328431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.328431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.328431 (E_RNA) where: Base-Base interactions energy: -238.694 where: short stacking energy: -105.619 Base-Backbone interact. energy: -0.192 local terms energy: -123.442559 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -22.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -367.328176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.328176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.328176 (E_RNA) where: Base-Base interactions energy: -243.792 where: short stacking energy: -120.170 Base-Backbone interact. energy: -0.527 local terms energy: -123.008691 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -34.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -303.579768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.579768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.579768 (E_RNA) where: Base-Base interactions energy: -212.594 where: short stacking energy: -86.245 Base-Backbone interact. energy: 1.898 local terms energy: -92.884080 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -6.532 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: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -269.922044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.922044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.922044 (E_RNA) where: Base-Base interactions energy: -170.345 where: short stacking energy: -71.703 Base-Backbone interact. energy: 0.068 local terms energy: -99.644372 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -10.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -246.544734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.544734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.544734 (E_RNA) where: Base-Base interactions energy: -146.798 where: short stacking energy: -75.820 Base-Backbone interact. energy: -0.278 local terms energy: -99.468660 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -15.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -150.937596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.937596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.937596 (E_RNA) where: Base-Base interactions energy: -64.098 where: short stacking energy: -60.268 Base-Backbone interact. energy: 0.060 local terms energy: -86.899253 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -6.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -132.267276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.267276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.267276 (E_RNA) where: Base-Base interactions energy: -43.973 where: short stacking energy: -40.745 Base-Backbone interact. energy: 0.821 local terms energy: -89.115514 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -10.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -446.281333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.281333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.281333 (E_RNA) where: Base-Base interactions energy: -298.452 where: short stacking energy: -152.482 Base-Backbone interact. energy: -0.407 local terms energy: -147.422554 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -20.312 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: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -462.747639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.747639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.747639 (E_RNA) where: Base-Base interactions energy: -309.313 where: short stacking energy: -143.777 Base-Backbone interact. energy: -0.015 local terms energy: -153.420032 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -408.227834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.227834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.227834 (E_RNA) where: Base-Base interactions energy: -281.194 where: short stacking energy: -126.330 Base-Backbone interact. energy: -0.540 local terms energy: -126.494362 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -19.331 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: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -367.369447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.369447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.369447 (E_RNA) where: Base-Base interactions energy: -231.988 where: short stacking energy: -108.152 Base-Backbone interact. energy: -0.454 local terms energy: -134.927796 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -26.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -377.632420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.632420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.632420 (E_RNA) where: Base-Base interactions energy: -250.862 where: short stacking energy: -121.077 Base-Backbone interact. energy: -0.305 local terms energy: -126.465497 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -31.698 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: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -317.583419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.583419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.583419 (E_RNA) where: Base-Base interactions energy: -210.743 where: short stacking energy: -88.223 Base-Backbone interact. energy: -0.808 local terms energy: -106.031878 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -16.914 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: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -268.771777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.771777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.771777 (E_RNA) where: Base-Base interactions energy: -168.120 where: short stacking energy: -65.409 Base-Backbone interact. energy: -0.881 local terms energy: -99.771182 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -13.948 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: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -270.597846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.597846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.597846 (E_RNA) where: Base-Base interactions energy: -163.904 where: short stacking energy: -75.792 Base-Backbone interact. energy: 0.116 local terms energy: -106.810446 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -12.249 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: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -174.675730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.675730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.675730 (E_RNA) where: Base-Base interactions energy: -96.689 where: short stacking energy: -46.915 Base-Backbone interact. energy: -0.390 local terms energy: -77.596146 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: 3.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -124.508962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.508962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.508962 (E_RNA) where: Base-Base interactions energy: -37.009 where: short stacking energy: -30.889 Base-Backbone interact. energy: -0.609 local terms energy: -86.890428 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -13.945 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: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -464.658560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.658560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.658560 (E_RNA) where: Base-Base interactions energy: -311.714 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.005 local terms energy: -152.938920 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -44.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -466.049968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.049968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.049968 (E_RNA) where: Base-Base interactions energy: -314.866 where: short stacking energy: -144.406 Base-Backbone interact. energy: -0.028 local terms energy: -151.156716 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -45.795 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: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -400.077265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.077265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.077265 (E_RNA) where: Base-Base interactions energy: -269.976 where: short stacking energy: -120.203 Base-Backbone interact. energy: -0.090 local terms energy: -130.011213 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -369.538052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.538052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.538052 (E_RNA) where: Base-Base interactions energy: -240.253 where: short stacking energy: -115.845 Base-Backbone interact. energy: -0.082 local terms energy: -129.203033 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -389.959876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.959876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.959876 (E_RNA) where: Base-Base interactions energy: -264.562 where: short stacking energy: -112.445 Base-Backbone interact. energy: -0.515 local terms energy: -124.882925 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -368.166532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.166532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.166532 (E_RNA) where: Base-Base interactions energy: -244.171 where: short stacking energy: -101.791 Base-Backbone interact. energy: -1.201 local terms energy: -122.794793 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -27.749 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: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -304.495784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.495784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.495784 (E_RNA) where: Base-Base interactions energy: -197.794 where: short stacking energy: -96.062 Base-Backbone interact. energy: -0.157 local terms energy: -106.544764 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -15.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -275.523097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.523097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.523097 (E_RNA) where: Base-Base interactions energy: -174.362 where: short stacking energy: -83.783 Base-Backbone interact. energy: 1.700 local terms energy: -102.860571 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -18.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -212.863033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.863033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.863033 (E_RNA) where: Base-Base interactions energy: -115.211 where: short stacking energy: -53.736 Base-Backbone interact. energy: -0.510 local terms energy: -97.142088 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -1.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -139.040698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.040698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.040698 (E_RNA) where: Base-Base interactions energy: -50.634 where: short stacking energy: -50.634 Base-Backbone interact. energy: 0.538 local terms energy: -88.944237 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -2.378 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: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -463.005928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.005928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.005928 (E_RNA) where: Base-Base interactions energy: -309.486 where: short stacking energy: -144.994 Base-Backbone interact. energy: -0.014 local terms energy: -153.505526 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -43.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -439.598240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.598240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.598240 (E_RNA) where: Base-Base interactions energy: -279.564 where: short stacking energy: -147.586 Base-Backbone interact. energy: -1.682 local terms energy: -158.352460 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -395.942943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.942943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.942943 (E_RNA) where: Base-Base interactions energy: -260.162 where: short stacking energy: -120.922 Base-Backbone interact. energy: -0.175 local terms energy: -135.606019 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -413.357930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.357930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.357930 (E_RNA) where: Base-Base interactions energy: -273.737 where: short stacking energy: -123.128 Base-Backbone interact. energy: -0.148 local terms energy: -139.473047 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -388.623239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.623239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.623239 (E_RNA) where: Base-Base interactions energy: -258.146 where: short stacking energy: -125.257 Base-Backbone interact. energy: -0.816 local terms energy: -129.661181 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -341.904226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.904226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.904226 (E_RNA) where: Base-Base interactions energy: -228.135 where: short stacking energy: -101.769 Base-Backbone interact. energy: -0.499 local terms energy: -113.269675 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -11.680 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: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -269.489784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.489784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.489784 (E_RNA) where: Base-Base interactions energy: -160.980 where: short stacking energy: -71.267 Base-Backbone interact. energy: -0.311 local terms energy: -108.198509 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -17.482 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: 68 Temperature: 1.250000 Total energy: -281.230452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.230452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.230452 (E_RNA) where: Base-Base interactions energy: -180.214 where: short stacking energy: -79.927 Base-Backbone interact. energy: -1.427 local terms energy: -99.589900 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -12.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -234.739990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.739990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.739990 (E_RNA) where: Base-Base interactions energy: -137.431 where: short stacking energy: -77.209 Base-Backbone interact. energy: -0.381 local terms energy: -96.928387 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -13.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -149.289221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.289221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.289221 (E_RNA) where: Base-Base interactions energy: -53.086 where: short stacking energy: -40.680 Base-Backbone interact. energy: -1.471 local terms energy: -94.732244 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -7.499 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: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -464.332149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.332149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.332149 (E_RNA) where: Base-Base interactions energy: -315.057 where: short stacking energy: -149.638 Base-Backbone interact. energy: -0.018 local terms energy: -149.256898 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -443.292568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.292568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.292568 (E_RNA) where: Base-Base interactions energy: -290.849 where: short stacking energy: -141.490 Base-Backbone interact. energy: -0.218 local terms energy: -152.225477 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -387.298624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.298624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.298624 (E_RNA) where: Base-Base interactions energy: -255.716 where: short stacking energy: -124.703 Base-Backbone interact. energy: -0.520 local terms energy: -131.063433 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -16.876 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: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -397.263615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.263615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.263615 (E_RNA) where: Base-Base interactions energy: -262.162 where: short stacking energy: -127.293 Base-Backbone interact. energy: 0.681 local terms energy: -135.782469 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -406.465920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.465920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.465920 (E_RNA) where: Base-Base interactions energy: -279.499 where: short stacking energy: -123.111 Base-Backbone interact. energy: -0.975 local terms energy: -125.992396 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -34.566 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: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -329.217659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.217659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.217659 (E_RNA) where: Base-Base interactions energy: -212.200 where: short stacking energy: -86.065 Base-Backbone interact. energy: -0.916 local terms energy: -116.101192 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -18.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -268.088307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.088307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.088307 (E_RNA) where: Base-Base interactions energy: -159.950 where: short stacking energy: -94.805 Base-Backbone interact. energy: -1.197 local terms energy: -106.940936 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -239.176602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.176602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.176602 (E_RNA) where: Base-Base interactions energy: -140.706 where: short stacking energy: -86.600 Base-Backbone interact. energy: 1.003 local terms energy: -99.473358 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -21.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -257.411990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.411990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.411990 (E_RNA) where: Base-Base interactions energy: -161.105 where: short stacking energy: -74.724 Base-Backbone interact. energy: 0.508 local terms energy: -96.815051 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -13.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -124.939116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.939116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.939116 (E_RNA) where: Base-Base interactions energy: -31.217 where: short stacking energy: -24.278 Base-Backbone interact. energy: 2.159 local terms energy: -95.881864 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -2.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -456.218069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.218069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.218069 (E_RNA) where: Base-Base interactions energy: -307.045 where: short stacking energy: -141.703 Base-Backbone interact. energy: -0.011 local terms energy: -149.161630 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -42.703 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: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -451.147602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.147602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.147602 (E_RNA) where: Base-Base interactions energy: -298.076 where: short stacking energy: -144.243 Base-Backbone interact. energy: -0.950 local terms energy: -152.121443 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -403.107973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.107973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.107973 (E_RNA) where: Base-Base interactions energy: -262.673 where: short stacking energy: -126.601 Base-Backbone interact. energy: -0.204 local terms energy: -140.231590 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -31.915 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: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -394.276988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.276988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.276988 (E_RNA) where: Base-Base interactions energy: -271.401 where: short stacking energy: -100.389 Base-Backbone interact. energy: 0.232 local terms energy: -123.107942 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -26.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -406.486164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.486164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.486164 (E_RNA) where: Base-Base interactions energy: -270.984 where: short stacking energy: -124.412 Base-Backbone interact. energy: -0.051 local terms energy: -135.450631 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -38.875 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: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -316.621676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.621676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.621676 (E_RNA) where: Base-Base interactions energy: -205.434 where: short stacking energy: -82.794 Base-Backbone interact. energy: 0.830 local terms energy: -112.017865 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -19.003 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: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -200.131864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.131864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.131864 (E_RNA) where: Base-Base interactions energy: -102.353 where: short stacking energy: -64.961 Base-Backbone interact. energy: -0.295 local terms energy: -97.483301 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -7.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -329.574589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.574589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.574589 (E_RNA) where: Base-Base interactions energy: -232.920 where: short stacking energy: -98.304 Base-Backbone interact. energy: -0.764 local terms energy: -95.891075 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -24.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -243.040314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.040314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.040314 (E_RNA) where: Base-Base interactions energy: -156.095 where: short stacking energy: -65.059 Base-Backbone interact. energy: -0.383 local terms energy: -86.562837 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -8.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -136.634201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.634201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.634201 (E_RNA) where: Base-Base interactions energy: -66.235 where: short stacking energy: -36.465 Base-Backbone interact. energy: -0.273 local terms energy: -70.126705 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: 2.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -458.421285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.421285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.421285 (E_RNA) where: Base-Base interactions energy: -302.351 where: short stacking energy: -140.235 Base-Backbone interact. energy: -1.356 local terms energy: -154.713805 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -454.257149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.257149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.257149 (E_RNA) where: Base-Base interactions energy: -306.339 where: short stacking energy: -144.940 Base-Backbone interact. energy: -0.723 local terms energy: -147.194584 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -21.094 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: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -399.168773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.168773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.168773 (E_RNA) where: Base-Base interactions energy: -259.753 where: short stacking energy: -134.996 Base-Backbone interact. energy: -0.188 local terms energy: -139.228457 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -37.133 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: 71 Temperature: 1.050000 Total energy: -420.798028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.798028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.798028 (E_RNA) where: Base-Base interactions energy: -290.694 where: short stacking energy: -137.142 Base-Backbone interact. energy: 0.045 local terms energy: -130.148926 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -381.156620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.156620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.156620 (E_RNA) where: Base-Base interactions energy: -252.322 where: short stacking energy: -102.758 Base-Backbone interact. energy: -0.649 local terms energy: -128.185555 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -31.993 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: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -321.609691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.609691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.609691 (E_RNA) where: Base-Base interactions energy: -198.648 where: short stacking energy: -100.415 Base-Backbone interact. energy: -0.460 local terms energy: -122.501763 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -212.911001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.911001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.911001 (E_RNA) where: Base-Base interactions energy: -116.220 where: short stacking energy: -53.366 Base-Backbone interact. energy: -1.291 local terms energy: -95.399544 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -6.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -341.169055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.169055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.169055 (E_RNA) where: Base-Base interactions energy: -220.427 where: short stacking energy: -91.590 Base-Backbone interact. energy: -0.252 local terms energy: -120.490010 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -23.436 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: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -227.869577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.869577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.869577 (E_RNA) where: Base-Base interactions energy: -138.541 where: short stacking energy: -78.420 Base-Backbone interact. energy: -0.489 local terms energy: -88.839262 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -12.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -133.508867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.508867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.508867 (E_RNA) where: Base-Base interactions energy: -51.021 where: short stacking energy: -41.201 Base-Backbone interact. energy: -0.380 local terms energy: -82.108451 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -1.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -455.338385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.338385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.338385 (E_RNA) where: Base-Base interactions energy: -303.970 where: short stacking energy: -150.520 Base-Backbone interact. energy: -0.008 local terms energy: -151.360257 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -48.198 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: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -446.493994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.493994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.493994 (E_RNA) where: Base-Base interactions energy: -305.766 where: short stacking energy: -140.680 Base-Backbone interact. energy: -0.052 local terms energy: -140.675230 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -407.148569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.148569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.148569 (E_RNA) where: Base-Base interactions energy: -275.803 where: short stacking energy: -115.398 Base-Backbone interact. energy: -0.368 local terms energy: -130.977400 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -385.778585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.778585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.778585 (E_RNA) where: Base-Base interactions energy: -245.962 where: short stacking energy: -103.852 Base-Backbone interact. energy: -0.891 local terms energy: -138.925840 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -376.457838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.457838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.457838 (E_RNA) where: Base-Base interactions energy: -246.393 where: short stacking energy: -115.312 Base-Backbone interact. energy: -0.139 local terms energy: -129.926520 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -30.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -328.616186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.616186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.616186 (E_RNA) where: Base-Base interactions energy: -234.631 where: short stacking energy: -115.152 Base-Backbone interact. energy: -0.513 local terms energy: -93.472620 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -24.269 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: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -312.577034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.577034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.577034 (E_RNA) where: Base-Base interactions energy: -196.785 where: short stacking energy: -82.481 Base-Backbone interact. energy: -1.223 local terms energy: -114.568603 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -21.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -179.488444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.488444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.488444 (E_RNA) where: Base-Base interactions energy: -91.881 where: short stacking energy: -44.789 Base-Backbone interact. energy: -0.679 local terms energy: -86.928524 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -15.555 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: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -204.955295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.955295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.955295 (E_RNA) where: Base-Base interactions energy: -118.852 where: short stacking energy: -61.544 Base-Backbone interact. energy: 0.021 local terms energy: -86.124631 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -8.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -143.534822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.534822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.534822 (E_RNA) where: Base-Base interactions energy: -72.923 where: short stacking energy: -45.510 Base-Backbone interact. energy: -1.476 local terms energy: -69.136101 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: 2.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -438.064288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.064288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.064288 (E_RNA) where: Base-Base interactions energy: -288.084 where: short stacking energy: -142.217 Base-Backbone interact. energy: -0.348 local terms energy: -149.632376 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -43.415 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: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -455.516796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.516796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.516796 (E_RNA) where: Base-Base interactions energy: -306.399 where: short stacking energy: -141.925 Base-Backbone interact. energy: -0.005 local terms energy: -149.113446 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -408.950361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.950361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.950361 (E_RNA) where: Base-Base interactions energy: -276.965 where: short stacking energy: -117.345 Base-Backbone interact. energy: 0.756 local terms energy: -132.741928 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -407.646157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.646157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.646157 (E_RNA) where: Base-Base interactions energy: -278.745 where: short stacking energy: -111.866 Base-Backbone interact. energy: -0.329 local terms energy: -128.572137 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -34.891 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: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -379.437909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.437909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.437909 (E_RNA) where: Base-Base interactions energy: -257.890 where: short stacking energy: -120.486 Base-Backbone interact. energy: -0.508 local terms energy: -121.040279 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -32.225 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: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -356.409411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.409411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.409411 (E_RNA) where: Base-Base interactions energy: -234.186 where: short stacking energy: -118.739 Base-Backbone interact. energy: 1.095 local terms energy: -123.317897 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -311.758356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.758356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.758356 (E_RNA) where: Base-Base interactions energy: -209.907 where: short stacking energy: -85.256 Base-Backbone interact. energy: -0.442 local terms energy: -101.409447 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -15.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -219.879751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.879751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.879751 (E_RNA) where: Base-Base interactions energy: -127.552 where: short stacking energy: -55.914 Base-Backbone interact. energy: -0.444 local terms energy: -91.884489 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -8.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -214.315446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.315446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.315446 (E_RNA) where: Base-Base interactions energy: -127.982 where: short stacking energy: -67.395 Base-Backbone interact. energy: -0.739 local terms energy: -85.594467 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -14.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -144.810170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.810170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.810170 (E_RNA) where: Base-Base interactions energy: -59.702 where: short stacking energy: -46.332 Base-Backbone interact. energy: 0.488 local terms energy: -85.596994 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -17.861 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: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -467.407599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.407599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.407599 (E_RNA) where: Base-Base interactions energy: -309.627 where: short stacking energy: -150.762 Base-Backbone interact. energy: -0.014 local terms energy: -157.766246 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -455.331819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.331819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.331819 (E_RNA) where: Base-Base interactions energy: -304.530 where: short stacking energy: -154.047 Base-Backbone interact. energy: -0.136 local terms energy: -150.665253 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -22.283 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: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -421.463368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.463368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.463368 (E_RNA) where: Base-Base interactions energy: -276.103 where: short stacking energy: -133.817 Base-Backbone interact. energy: -0.006 local terms energy: -145.354441 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -39.406 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: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -385.654813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.654813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.654813 (E_RNA) where: Base-Base interactions energy: -271.271 where: short stacking energy: -120.798 Base-Backbone interact. energy: -0.402 local terms energy: -113.981880 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -358.717257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.717257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.717257 (E_RNA) where: Base-Base interactions energy: -226.305 where: short stacking energy: -109.707 Base-Backbone interact. energy: -0.421 local terms energy: -131.992090 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -31.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -383.171674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.171674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.171674 (E_RNA) where: Base-Base interactions energy: -252.127 where: short stacking energy: -120.638 Base-Backbone interact. energy: -0.629 local terms energy: -130.415790 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -19.207 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: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -297.425596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.425596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.425596 (E_RNA) where: Base-Base interactions energy: -199.026 where: short stacking energy: -85.951 Base-Backbone interact. energy: -0.363 local terms energy: -98.036301 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -13.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -224.410497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.410497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.410497 (E_RNA) where: Base-Base interactions energy: -139.344 where: short stacking energy: -81.645 Base-Backbone interact. energy: -1.221 local terms energy: -83.845179 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -12.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -220.897293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.897293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.897293 (E_RNA) where: Base-Base interactions energy: -134.199 where: short stacking energy: -63.438 Base-Backbone interact. energy: -0.644 local terms energy: -86.054231 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -126.934774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.934774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.934774 (E_RNA) where: Base-Base interactions energy: -52.891 where: short stacking energy: -52.891 Base-Backbone interact. energy: -0.814 local terms energy: -73.229614 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -5.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -466.605628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.605628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.605628 (E_RNA) where: Base-Base interactions energy: -315.651 where: short stacking energy: -149.283 Base-Backbone interact. energy: -0.021 local terms energy: -150.933513 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -451.029424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.029424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.029424 (E_RNA) where: Base-Base interactions energy: -302.227 where: short stacking energy: -149.910 Base-Backbone interact. energy: -0.520 local terms energy: -148.281863 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -47.167 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: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -397.716821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.716821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.716821 (E_RNA) where: Base-Base interactions energy: -267.779 where: short stacking energy: -119.450 Base-Backbone interact. energy: -0.273 local terms energy: -129.664857 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -366.110570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.110570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.110570 (E_RNA) where: Base-Base interactions energy: -233.492 where: short stacking energy: -114.872 Base-Backbone interact. energy: -0.481 local terms energy: -132.137968 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -382.771376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.771376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.771376 (E_RNA) where: Base-Base interactions energy: -248.946 where: short stacking energy: -110.956 Base-Backbone interact. energy: -0.445 local terms energy: -133.380382 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -348.226433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.226433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.226433 (E_RNA) where: Base-Base interactions energy: -227.431 where: short stacking energy: -106.245 Base-Backbone interact. energy: -1.486 local terms energy: -119.309240 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -17.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -263.682819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.682819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.682819 (E_RNA) where: Base-Base interactions energy: -172.469 where: short stacking energy: -79.714 Base-Backbone interact. energy: -0.355 local terms energy: -90.858778 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -15.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -229.844329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.844329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.844329 (E_RNA) where: Base-Base interactions energy: -132.517 where: short stacking energy: -76.360 Base-Backbone interact. energy: -0.135 local terms energy: -97.192567 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -14.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -238.746618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.746618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.746618 (E_RNA) where: Base-Base interactions energy: -139.377 where: short stacking energy: -65.169 Base-Backbone interact. energy: -0.609 local terms energy: -98.761363 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -14.012 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: 75 Temperature: 1.350000 Total energy: -126.185998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.185998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.185998 (E_RNA) where: Base-Base interactions energy: -50.745 where: short stacking energy: -32.647 Base-Backbone interact. energy: -0.175 local terms energy: -75.266257 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -2.644 tors. eta vs tors. theta energy: 4.306 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: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -469.308767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.308767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.308767 (E_RNA) where: Base-Base interactions energy: -312.334 where: short stacking energy: -146.632 Base-Backbone interact. energy: -0.017 local terms energy: -156.957558 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -45.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -439.044613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.044613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.044613 (E_RNA) where: Base-Base interactions energy: -283.488 where: short stacking energy: -134.860 Base-Backbone interact. energy: -0.180 local terms energy: -155.376377 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -43.934 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: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -381.515535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.515535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.515535 (E_RNA) where: Base-Base interactions energy: -248.124 where: short stacking energy: -121.488 Base-Backbone interact. energy: -0.073 local terms energy: -133.318278 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -389.717817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.717817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.717817 (E_RNA) where: Base-Base interactions energy: -251.947 where: short stacking energy: -117.765 Base-Backbone interact. energy: -0.067 local terms energy: -137.704046 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -32.625 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: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -345.196504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.196504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.196504 (E_RNA) where: Base-Base interactions energy: -235.333 where: short stacking energy: -115.245 Base-Backbone interact. energy: -0.213 local terms energy: -109.650553 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -27.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -346.261804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.261804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.261804 (E_RNA) where: Base-Base interactions energy: -239.017 where: short stacking energy: -99.690 Base-Backbone interact. energy: 0.291 local terms energy: -107.536135 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -17.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -251.055836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.055836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.055836 (E_RNA) where: Base-Base interactions energy: -152.779 where: short stacking energy: -76.961 Base-Backbone interact. energy: -0.347 local terms energy: -97.930053 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -13.297 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: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -229.393321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.393321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.393321 (E_RNA) where: Base-Base interactions energy: -126.998 where: short stacking energy: -74.520 Base-Backbone interact. energy: -0.317 local terms energy: -102.078264 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -11.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -213.288387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.288387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.288387 (E_RNA) where: Base-Base interactions energy: -121.846 where: short stacking energy: -63.016 Base-Backbone interact. energy: 0.942 local terms energy: -92.383805 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -4.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -134.409342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.409342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.409342 (E_RNA) where: Base-Base interactions energy: -47.652 where: short stacking energy: -36.426 Base-Backbone interact. energy: -0.260 local terms energy: -86.497822 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: 0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -466.180687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.180687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.180687 (E_RNA) where: Base-Base interactions energy: -310.056 where: short stacking energy: -149.165 Base-Backbone interact. energy: -0.019 local terms energy: -156.105807 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -46.368 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: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -437.701408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.701408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.701408 (E_RNA) where: Base-Base interactions energy: -293.489 where: short stacking energy: -145.292 Base-Backbone interact. energy: -0.003 local terms energy: -144.208982 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -19.275 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: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -381.877552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.877552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.877552 (E_RNA) where: Base-Base interactions energy: -252.181 where: short stacking energy: -128.311 Base-Backbone interact. energy: -1.230 local terms energy: -128.467244 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -392.926390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.926390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.926390 (E_RNA) where: Base-Base interactions energy: -273.296 where: short stacking energy: -106.641 Base-Backbone interact. energy: -0.638 local terms energy: -118.992588 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -28.142 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: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -404.971780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.971780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.971780 (E_RNA) where: Base-Base interactions energy: -268.642 where: short stacking energy: -130.885 Base-Backbone interact. energy: -0.012 local terms energy: -136.317177 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -366.052297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.052297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.052297 (E_RNA) where: Base-Base interactions energy: -236.771 where: short stacking energy: -91.706 Base-Backbone interact. energy: -2.693 local terms energy: -126.589159 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -23.959 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: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -276.839743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.839743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.839743 (E_RNA) where: Base-Base interactions energy: -177.980 where: short stacking energy: -79.557 Base-Backbone interact. energy: 0.103 local terms energy: -98.962443 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -244.639286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.639286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.639286 (E_RNA) where: Base-Base interactions energy: -143.164 where: short stacking energy: -71.435 Base-Backbone interact. energy: -0.538 local terms energy: -100.938204 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -14.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -229.929732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.929732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.929732 (E_RNA) where: Base-Base interactions energy: -133.311 where: short stacking energy: -83.309 Base-Backbone interact. energy: 1.980 local terms energy: -98.599314 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -15.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -131.574918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.574918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.574918 (E_RNA) where: Base-Base interactions energy: -53.550 where: short stacking energy: -29.014 Base-Backbone interact. energy: 0.276 local terms energy: -78.301076 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: 1.874 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: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -460.415398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.415398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.415398 (E_RNA) where: Base-Base interactions energy: -307.807 where: short stacking energy: -146.232 Base-Backbone interact. energy: 0.544 local terms energy: -153.152239 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -445.479135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.479135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.479135 (E_RNA) where: Base-Base interactions energy: -298.717 where: short stacking energy: -138.297 Base-Backbone interact. energy: 0.012 local terms energy: -146.773479 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -411.301949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.301949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.301949 (E_RNA) where: Base-Base interactions energy: -276.976 where: short stacking energy: -125.429 Base-Backbone interact. energy: -0.148 local terms energy: -134.177376 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -29.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -400.254375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.254375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.254375 (E_RNA) where: Base-Base interactions energy: -268.494 where: short stacking energy: -121.416 Base-Backbone interact. energy: -0.626 local terms energy: -131.133981 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -405.093041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.093041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.093041 (E_RNA) where: Base-Base interactions energy: -265.960 where: short stacking energy: -124.514 Base-Backbone interact. energy: -0.498 local terms energy: -138.634355 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -40.297 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: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -327.210565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.210565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.210565 (E_RNA) where: Base-Base interactions energy: -218.565 where: short stacking energy: -94.612 Base-Backbone interact. energy: -0.782 local terms energy: -107.863268 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -16.190 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: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -368.863919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.863919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.863919 (E_RNA) where: Base-Base interactions energy: -245.063 where: short stacking energy: -111.238 Base-Backbone interact. energy: -0.163 local terms energy: -123.637184 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -262.508345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.508345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.508345 (E_RNA) where: Base-Base interactions energy: -151.307 where: short stacking energy: -84.456 Base-Backbone interact. energy: -0.458 local terms energy: -110.743447 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -15.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -209.579422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.579422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.579422 (E_RNA) where: Base-Base interactions energy: -114.192 where: short stacking energy: -60.530 Base-Backbone interact. energy: 0.086 local terms energy: -95.472926 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -8.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -134.987664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.987664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.987664 (E_RNA) where: Base-Base interactions energy: -48.768 where: short stacking energy: -39.749 Base-Backbone interact. energy: 0.461 local terms energy: -86.681287 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -3.471 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: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -464.093961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.093961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.093961 (E_RNA) where: Base-Base interactions energy: -311.707 where: short stacking energy: -148.241 Base-Backbone interact. energy: -0.280 local terms energy: -152.107734 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -45.031 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: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -450.547889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.547889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.547889 (E_RNA) where: Base-Base interactions energy: -304.307 where: short stacking energy: -147.749 Base-Backbone interact. energy: -0.004 local terms energy: -146.236444 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -46.645 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: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -423.028845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.028845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.028845 (E_RNA) where: Base-Base interactions energy: -289.347 where: short stacking energy: -132.187 Base-Backbone interact. energy: 0.129 local terms energy: -133.811303 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -370.621889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.621889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.621889 (E_RNA) where: Base-Base interactions energy: -237.183 where: short stacking energy: -115.763 Base-Backbone interact. energy: 0.791 local terms energy: -134.230226 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -381.231957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.231957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.231957 (E_RNA) where: Base-Base interactions energy: -268.181 where: short stacking energy: -103.159 Base-Backbone interact. energy: -0.235 local terms energy: -112.815859 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -374.086179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.086179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.086179 (E_RNA) where: Base-Base interactions energy: -246.256 where: short stacking energy: -109.517 Base-Backbone interact. energy: -0.478 local terms energy: -127.352033 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -26.341 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: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -293.780900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.780900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.780900 (E_RNA) where: Base-Base interactions energy: -183.825 where: short stacking energy: -86.170 Base-Backbone interact. energy: -0.786 local terms energy: -109.169634 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -18.786 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: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -252.583446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.583446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.583446 (E_RNA) where: Base-Base interactions energy: -153.236 where: short stacking energy: -83.290 Base-Backbone interact. energy: -0.391 local terms energy: -98.956023 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -12.538 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: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -237.924244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.924244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.924244 (E_RNA) where: Base-Base interactions energy: -141.286 where: short stacking energy: -65.506 Base-Backbone interact. energy: -0.390 local terms energy: -96.247844 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -10.608 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: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -126.267239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.267239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.267239 (E_RNA) where: Base-Base interactions energy: -49.302 where: short stacking energy: -44.962 Base-Backbone interact. energy: -1.117 local terms energy: -75.847785 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: 1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -457.881028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.881028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.881028 (E_RNA) where: Base-Base interactions energy: -297.269 where: short stacking energy: -146.774 Base-Backbone interact. energy: -0.667 local terms energy: -159.944239 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -449.715159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.715159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.715159 (E_RNA) where: Base-Base interactions energy: -301.441 where: short stacking energy: -147.872 Base-Backbone interact. energy: -0.007 local terms energy: -148.266431 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -48.757 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: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -382.903520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.903520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.903520 (E_RNA) where: Base-Base interactions energy: -241.718 where: short stacking energy: -122.755 Base-Backbone interact. energy: -0.052 local terms energy: -141.132924 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -38.349 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: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -415.675503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.675503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.675503 (E_RNA) where: Base-Base interactions energy: -273.909 where: short stacking energy: -130.407 Base-Backbone interact. energy: -1.713 local terms energy: -140.052793 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -35.560 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: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -386.143241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.143241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.143241 (E_RNA) where: Base-Base interactions energy: -268.606 where: short stacking energy: -124.356 Base-Backbone interact. energy: -0.367 local terms energy: -117.170416 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -34.198 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: 80 Temperature: 1.150000 Total energy: -356.377484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.377484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.377484 (E_RNA) where: Base-Base interactions energy: -250.790 where: short stacking energy: -104.931 Base-Backbone interact. energy: -0.600 local terms energy: -104.987694 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -323.489080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.489080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.489080 (E_RNA) where: Base-Base interactions energy: -215.633 where: short stacking energy: -100.311 Base-Backbone interact. energy: -0.502 local terms energy: -107.353732 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -14.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -240.217553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.217553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.217553 (E_RNA) where: Base-Base interactions energy: -138.245 where: short stacking energy: -82.307 Base-Backbone interact. energy: 1.994 local terms energy: -103.966739 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -19.859 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: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -221.740597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.740597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.740597 (E_RNA) where: Base-Base interactions energy: -121.352 where: short stacking energy: -63.942 Base-Backbone interact. energy: 0.286 local terms energy: -100.674818 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -9.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -127.344780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.344780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.344780 (E_RNA) where: Base-Base interactions energy: -37.936 where: short stacking energy: -15.946 Base-Backbone interact. energy: -0.538 local terms energy: -88.870839 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: 0.108 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: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -456.250365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.250365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.250365 (E_RNA) where: Base-Base interactions energy: -306.797 where: short stacking energy: -155.511 Base-Backbone interact. energy: -0.550 local terms energy: -148.903083 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -397.624047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.624047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.624047 (E_RNA) where: Base-Base interactions energy: -260.122 where: short stacking energy: -132.629 Base-Backbone interact. energy: -0.170 local terms energy: -137.332731 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -32.491 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: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -445.901046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.901046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.901046 (E_RNA) where: Base-Base interactions energy: -301.934 where: short stacking energy: -138.431 Base-Backbone interact. energy: -0.048 local terms energy: -143.918492 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -41.480 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: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -409.908686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.908686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.908686 (E_RNA) where: Base-Base interactions energy: -272.202 where: short stacking energy: -113.742 Base-Backbone interact. energy: -0.190 local terms energy: -137.516587 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -372.703629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.703629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.703629 (E_RNA) where: Base-Base interactions energy: -245.747 where: short stacking energy: -127.165 Base-Backbone interact. energy: -0.152 local terms energy: -126.805360 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -26.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -372.815196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.815196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.815196 (E_RNA) where: Base-Base interactions energy: -245.641 where: short stacking energy: -105.885 Base-Backbone interact. energy: -0.356 local terms energy: -126.818210 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -30.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -319.128633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.128633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.128633 (E_RNA) where: Base-Base interactions energy: -219.837 where: short stacking energy: -100.380 Base-Backbone interact. energy: -0.986 local terms energy: -98.305190 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -243.432925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.432925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.432925 (E_RNA) where: Base-Base interactions energy: -142.043 where: short stacking energy: -73.893 Base-Backbone interact. energy: 1.615 local terms energy: -103.005193 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -10.371 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: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -226.151223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.151223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.151223 (E_RNA) where: Base-Base interactions energy: -135.591 where: short stacking energy: -63.803 Base-Backbone interact. energy: -0.167 local terms energy: -90.393074 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: -11.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -129.841694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.841694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.841694 (E_RNA) where: Base-Base interactions energy: -45.775 where: short stacking energy: -40.531 Base-Backbone interact. energy: -0.817 local terms energy: -83.250218 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -3.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -452.999042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.999042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.999042 (E_RNA) where: Base-Base interactions energy: -302.925 where: short stacking energy: -147.780 Base-Backbone interact. energy: -0.420 local terms energy: -149.653790 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -17.066 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: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -398.322436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.322436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.322436 (E_RNA) where: Base-Base interactions energy: -252.739 where: short stacking energy: -127.169 Base-Backbone interact. energy: -0.145 local terms energy: -145.437983 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -448.550133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.550133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.550133 (E_RNA) where: Base-Base interactions energy: -300.766 where: short stacking energy: -142.878 Base-Backbone interact. energy: -0.141 local terms energy: -147.642843 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -42.072 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: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -402.974187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.974187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.974187 (E_RNA) where: Base-Base interactions energy: -270.645 where: short stacking energy: -122.170 Base-Backbone interact. energy: 0.684 local terms energy: -133.012881 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -384.119202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.119202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.119202 (E_RNA) where: Base-Base interactions energy: -255.733 where: short stacking energy: -117.697 Base-Backbone interact. energy: -0.119 local terms energy: -128.267691 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -32.374 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: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -357.838733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.838733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.838733 (E_RNA) where: Base-Base interactions energy: -243.009 where: short stacking energy: -107.408 Base-Backbone interact. energy: 0.203 local terms energy: -115.032653 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -298.381204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.381204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.381204 (E_RNA) where: Base-Base interactions energy: -206.634 where: short stacking energy: -88.828 Base-Backbone interact. energy: -0.595 local terms energy: -91.151913 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -15.452 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: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -205.408412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.408412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.408412 (E_RNA) where: Base-Base interactions energy: -108.349 where: short stacking energy: -43.952 Base-Backbone interact. energy: -0.060 local terms energy: -96.999784 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -2.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -246.174526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.174526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.174526 (E_RNA) where: Base-Base interactions energy: -147.019 where: short stacking energy: -83.241 Base-Backbone interact. energy: 1.834 local terms energy: -100.989374 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -12.206 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: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -125.461879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.461879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.461879 (E_RNA) where: Base-Base interactions energy: -37.549 where: short stacking energy: -31.062 Base-Backbone interact. energy: -0.311 local terms energy: -87.602302 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -0.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -443.257773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.257773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.257773 (E_RNA) where: Base-Base interactions energy: -298.598 where: short stacking energy: -142.763 Base-Backbone interact. energy: -0.050 local terms energy: -144.609161 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -42.060 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: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -458.883776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.883776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.883776 (E_RNA) where: Base-Base interactions energy: -308.797 where: short stacking energy: -141.771 Base-Backbone interact. energy: -0.234 local terms energy: -149.852846 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -380.859383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.859383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.859383 (E_RNA) where: Base-Base interactions energy: -243.246 where: short stacking energy: -120.448 Base-Backbone interact. energy: -0.352 local terms energy: -137.260443 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -401.571814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.571814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.571814 (E_RNA) where: Base-Base interactions energy: -261.878 where: short stacking energy: -111.476 Base-Backbone interact. energy: -0.199 local terms energy: -139.494995 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -389.293664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.293664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.293664 (E_RNA) where: Base-Base interactions energy: -267.425 where: short stacking energy: -123.305 Base-Backbone interact. energy: -1.151 local terms energy: -120.717295 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -33.158 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: 83 Temperature: 1.150000 Total energy: -370.641302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.641302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.641302 (E_RNA) where: Base-Base interactions energy: -245.772 where: short stacking energy: -117.809 Base-Backbone interact. energy: -1.794 local terms energy: -123.074591 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -30.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -329.305776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.305776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.305776 (E_RNA) where: Base-Base interactions energy: -219.133 where: short stacking energy: -97.296 Base-Backbone interact. energy: -0.289 local terms energy: -109.883031 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -27.028 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: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -253.043984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.043984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.043984 (E_RNA) where: Base-Base interactions energy: -161.879 where: short stacking energy: -77.850 Base-Backbone interact. energy: 0.834 local terms energy: -91.999180 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -8.555 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -17.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -189.850700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.850700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.850700 (E_RNA) where: Base-Base interactions energy: -102.488 where: short stacking energy: -50.575 Base-Backbone interact. energy: -0.100 local terms energy: -87.263083 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -130.365366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.365366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.365366 (E_RNA) where: Base-Base interactions energy: -52.640 where: short stacking energy: -39.495 Base-Backbone interact. energy: -0.576 local terms energy: -77.150045 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: 1.756 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: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -461.518707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.518707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.518707 (E_RNA) where: Base-Base interactions energy: -311.955 where: short stacking energy: -139.348 Base-Backbone interact. energy: -0.879 local terms energy: -148.684737 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -415.191082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.191082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.191082 (E_RNA) where: Base-Base interactions energy: -268.864 where: short stacking energy: -137.058 Base-Backbone interact. energy: -0.231 local terms energy: -146.095800 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -413.112758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.112758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.112758 (E_RNA) where: Base-Base interactions energy: -283.309 where: short stacking energy: -117.300 Base-Backbone interact. energy: -0.493 local terms energy: -129.311091 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -373.407895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.407895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.407895 (E_RNA) where: Base-Base interactions energy: -241.873 where: short stacking energy: -117.751 Base-Backbone interact. energy: -0.219 local terms energy: -131.315891 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -383.512804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.512804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.512804 (E_RNA) where: Base-Base interactions energy: -243.994 where: short stacking energy: -114.003 Base-Backbone interact. energy: -0.133 local terms energy: -139.386167 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -31.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -388.134680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.134680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.134680 (E_RNA) where: Base-Base interactions energy: -260.206 where: short stacking energy: -118.794 Base-Backbone interact. energy: -0.271 local terms energy: -127.658021 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -32.597 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: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -358.964936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.964936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.964936 (E_RNA) where: Base-Base interactions energy: -238.684 where: short stacking energy: -110.219 Base-Backbone interact. energy: -0.354 local terms energy: -119.926469 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -234.314481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.314481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.314481 (E_RNA) where: Base-Base interactions energy: -124.676 where: short stacking energy: -71.987 Base-Backbone interact. energy: -1.462 local terms energy: -108.176247 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -14.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -217.773956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.773956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.773956 (E_RNA) where: Base-Base interactions energy: -112.559 where: short stacking energy: -62.215 Base-Backbone interact. energy: -1.289 local terms energy: -103.925744 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -5.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -137.238271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.238271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.238271 (E_RNA) where: Base-Base interactions energy: -63.971 where: short stacking energy: -60.304 Base-Backbone interact. energy: 1.716 local terms energy: -74.983441 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -464.959854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.959854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.959854 (E_RNA) where: Base-Base interactions energy: -314.790 where: short stacking energy: -151.050 Base-Backbone interact. energy: -0.020 local terms energy: -150.150301 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -23.022 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: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -430.586693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.586693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.586693 (E_RNA) where: Base-Base interactions energy: -287.823 where: short stacking energy: -141.976 Base-Backbone interact. energy: -0.550 local terms energy: -142.213682 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -410.435792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.435792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.435792 (E_RNA) where: Base-Base interactions energy: -271.887 where: short stacking energy: -125.516 Base-Backbone interact. energy: -0.308 local terms energy: -138.241174 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -35.720 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: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -418.170416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.170416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.170416 (E_RNA) where: Base-Base interactions energy: -287.458 where: short stacking energy: -123.297 Base-Backbone interact. energy: -0.116 local terms energy: -130.596278 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -361.817027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.817027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.817027 (E_RNA) where: Base-Base interactions energy: -231.966 where: short stacking energy: -110.003 Base-Backbone interact. energy: 1.095 local terms energy: -130.945987 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -18.859 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: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -386.353500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.353500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.353500 (E_RNA) where: Base-Base interactions energy: -264.862 where: short stacking energy: -122.469 Base-Backbone interact. energy: -0.209 local terms energy: -121.283172 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -365.079642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.079642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.079642 (E_RNA) where: Base-Base interactions energy: -236.674 where: short stacking energy: -115.924 Base-Backbone interact. energy: -0.616 local terms energy: -127.789353 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -264.338202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.338202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.338202 (E_RNA) where: Base-Base interactions energy: -163.398 where: short stacking energy: -76.342 Base-Backbone interact. energy: -0.394 local terms energy: -100.546606 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -14.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -214.964525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.964525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.964525 (E_RNA) where: Base-Base interactions energy: -127.997 where: short stacking energy: -56.087 Base-Backbone interact. energy: -0.972 local terms energy: -85.994841 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -5.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -129.369804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.369804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.369804 (E_RNA) where: Base-Base interactions energy: -48.923 where: short stacking energy: -38.210 Base-Backbone interact. energy: -0.932 local terms energy: -79.514864 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: 5.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -470.469860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.469860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.469860 (E_RNA) where: Base-Base interactions energy: -312.822 where: short stacking energy: -150.540 Base-Backbone interact. energy: -0.004 local terms energy: -157.644429 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -424.126757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.126757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.126757 (E_RNA) where: Base-Base interactions energy: -278.084 where: short stacking energy: -135.484 Base-Backbone interact. energy: -0.080 local terms energy: -145.963276 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -430.527144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.527144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.527144 (E_RNA) where: Base-Base interactions energy: -299.134 where: short stacking energy: -123.421 Base-Backbone interact. energy: -0.325 local terms energy: -131.068359 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -398.272858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.272858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.272858 (E_RNA) where: Base-Base interactions energy: -266.506 where: short stacking energy: -121.292 Base-Backbone interact. energy: 0.044 local terms energy: -131.811417 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -386.686574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.686574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.686574 (E_RNA) where: Base-Base interactions energy: -240.954 where: short stacking energy: -119.017 Base-Backbone interact. energy: -0.414 local terms energy: -145.318946 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -33.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -385.684036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.684036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.684036 (E_RNA) where: Base-Base interactions energy: -256.130 where: short stacking energy: -116.212 Base-Backbone interact. energy: -0.196 local terms energy: -129.357106 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -377.162020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.162020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.162020 (E_RNA) where: Base-Base interactions energy: -242.600 where: short stacking energy: -103.797 Base-Backbone interact. energy: -0.618 local terms energy: -133.943671 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -233.744956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.744956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.744956 (E_RNA) where: Base-Base interactions energy: -137.766 where: short stacking energy: -63.736 Base-Backbone interact. energy: 5.755 local terms energy: -101.733457 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -8.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -216.627059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.627059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.627059 (E_RNA) where: Base-Base interactions energy: -122.147 where: short stacking energy: -68.912 Base-Backbone interact. energy: 1.895 local terms energy: -96.374991 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -14.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -143.575514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.575514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.575514 (E_RNA) where: Base-Base interactions energy: -67.079 where: short stacking energy: -54.334 Base-Backbone interact. energy: 1.203 local terms energy: -77.699809 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -9.687 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: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -460.261505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.261505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.261505 (E_RNA) where: Base-Base interactions energy: -312.346 where: short stacking energy: -139.260 Base-Backbone interact. energy: -0.124 local terms energy: -147.791299 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -457.417403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.417403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.417403 (E_RNA) where: Base-Base interactions energy: -319.728 where: short stacking energy: -136.316 Base-Backbone interact. energy: -0.641 local terms energy: -137.047801 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -426.597193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.597193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.597193 (E_RNA) where: Base-Base interactions energy: -276.567 where: short stacking energy: -132.681 Base-Backbone interact. energy: -1.090 local terms energy: -148.940043 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -17.813 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: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -391.607560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.607560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.607560 (E_RNA) where: Base-Base interactions energy: -260.555 where: short stacking energy: -104.391 Base-Backbone interact. energy: -0.294 local terms energy: -130.758396 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -368.355756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.355756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.355756 (E_RNA) where: Base-Base interactions energy: -236.595 where: short stacking energy: -117.168 Base-Backbone interact. energy: -0.019 local terms energy: -131.741675 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -386.330040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.330040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.330040 (E_RNA) where: Base-Base interactions energy: -264.509 where: short stacking energy: -127.570 Base-Backbone interact. energy: -0.006 local terms energy: -121.814485 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -29.702 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: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -338.022397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.022397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.022397 (E_RNA) where: Base-Base interactions energy: -219.029 where: short stacking energy: -94.754 Base-Backbone interact. energy: -0.373 local terms energy: -118.620826 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -20.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -224.378591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.378591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.378591 (E_RNA) where: Base-Base interactions energy: -122.246 where: short stacking energy: -68.955 Base-Backbone interact. energy: -1.575 local terms energy: -100.557548 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -5.691 tors. eta vs tors. theta energy: -14.168 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: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -187.221347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.221347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.221347 (E_RNA) where: Base-Base interactions energy: -98.023 where: short stacking energy: -48.193 Base-Backbone interact. energy: -0.133 local terms energy: -89.064861 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -8.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -142.446507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.446507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.446507 (E_RNA) where: Base-Base interactions energy: -68.403 where: short stacking energy: -41.571 Base-Backbone interact. energy: -0.501 local terms energy: -73.542871 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -10.129 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -1.512 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: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -458.429667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.429667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.429667 (E_RNA) where: Base-Base interactions energy: -318.618 where: short stacking energy: -129.156 Base-Backbone interact. energy: 0.187 local terms energy: -139.998649 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -452.622695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.622695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.622695 (E_RNA) where: Base-Base interactions energy: -299.794 where: short stacking energy: -139.380 Base-Backbone interact. energy: -0.202 local terms energy: -152.627414 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -394.647045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.647045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.647045 (E_RNA) where: Base-Base interactions energy: -280.828 where: short stacking energy: -121.840 Base-Backbone interact. energy: 0.548 local terms energy: -114.367069 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -25.268 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: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -430.857620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.857620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.857620 (E_RNA) where: Base-Base interactions energy: -295.974 where: short stacking energy: -145.127 Base-Backbone interact. energy: 0.266 local terms energy: -135.150004 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -390.863240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.863240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.863240 (E_RNA) where: Base-Base interactions energy: -257.502 where: short stacking energy: -120.182 Base-Backbone interact. energy: -0.237 local terms energy: -133.124036 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -352.346606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.346606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.346606 (E_RNA) where: Base-Base interactions energy: -228.505 where: short stacking energy: -106.440 Base-Backbone interact. energy: -0.086 local terms energy: -123.755841 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -24.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -333.907714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.907714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.907714 (E_RNA) where: Base-Base interactions energy: -219.132 where: short stacking energy: -80.493 Base-Backbone interact. energy: -0.474 local terms energy: -114.301505 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -15.088 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: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -212.952084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.952084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.952084 (E_RNA) where: Base-Base interactions energy: -126.451 where: short stacking energy: -66.276 Base-Backbone interact. energy: 4.655 local terms energy: -91.156736 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -9.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -132.334884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.334884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.334884 (E_RNA) where: Base-Base interactions energy: -51.650 where: short stacking energy: -44.858 Base-Backbone interact. energy: -0.761 local terms energy: -79.923570 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -1.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -138.813372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.813372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.813372 (E_RNA) where: Base-Base interactions energy: -66.921 where: short stacking energy: -34.433 Base-Backbone interact. energy: 0.982 local terms energy: -72.873974 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: 3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -463.047231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.047231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.047231 (E_RNA) where: Base-Base interactions energy: -322.209 where: short stacking energy: -132.607 Base-Backbone interact. energy: -0.365 local terms energy: -140.473015 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -31.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -463.773216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.773216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.773216 (E_RNA) where: Base-Base interactions energy: -316.671 where: short stacking energy: -154.784 Base-Backbone interact. energy: 0.002 local terms energy: -147.104734 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -409.844413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.844413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.844413 (E_RNA) where: Base-Base interactions energy: -277.071 where: short stacking energy: -122.259 Base-Backbone interact. energy: 3.862 local terms energy: -136.634679 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -30.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -423.955522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.955522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.955522 (E_RNA) where: Base-Base interactions energy: -277.570 where: short stacking energy: -130.572 Base-Backbone interact. energy: -0.176 local terms energy: -146.209854 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -384.182878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.182878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.182878 (E_RNA) where: Base-Base interactions energy: -249.701 where: short stacking energy: -120.901 Base-Backbone interact. energy: -0.452 local terms energy: -134.029305 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -347.243914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.243914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.243914 (E_RNA) where: Base-Base interactions energy: -225.545 where: short stacking energy: -97.048 Base-Backbone interact. energy: -0.158 local terms energy: -121.541450 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -21.918 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: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -356.547141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.547141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.547141 (E_RNA) where: Base-Base interactions energy: -238.142 where: short stacking energy: -118.824 Base-Backbone interact. energy: -0.558 local terms energy: -117.847523 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -30.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -136.579196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.579196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.579196 (E_RNA) where: Base-Base interactions energy: -45.952 where: short stacking energy: -43.063 Base-Backbone interact. energy: -0.335 local terms energy: -90.291617 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: 0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -263.281935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.281935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.281935 (E_RNA) where: Base-Base interactions energy: -156.028 where: short stacking energy: -87.289 Base-Backbone interact. energy: -0.642 local terms energy: -106.611875 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -129.993037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.993037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.993037 (E_RNA) where: Base-Base interactions energy: -47.707 where: short stacking energy: -43.681 Base-Backbone interact. energy: 0.325 local terms energy: -82.611172 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: -5.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -460.693553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.693553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.693553 (E_RNA) where: Base-Base interactions energy: -304.985 where: short stacking energy: -134.053 Base-Backbone interact. energy: -0.137 local terms energy: -155.572079 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -461.005858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.005858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.005858 (E_RNA) where: Base-Base interactions energy: -316.448 where: short stacking energy: -132.472 Base-Backbone interact. energy: -0.042 local terms energy: -144.516249 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -410.282507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.282507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.282507 (E_RNA) where: Base-Base interactions energy: -278.278 where: short stacking energy: -121.486 Base-Backbone interact. energy: -0.504 local terms energy: -131.500454 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -434.665379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.665379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.665379 (E_RNA) where: Base-Base interactions energy: -287.444 where: short stacking energy: -139.089 Base-Backbone interact. energy: -1.249 local terms energy: -145.971765 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -362.257493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.257493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.257493 (E_RNA) where: Base-Base interactions energy: -235.598 where: short stacking energy: -107.173 Base-Backbone interact. energy: -1.642 local terms energy: -125.017473 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -379.740515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.740515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.740515 (E_RNA) where: Base-Base interactions energy: -248.652 where: short stacking energy: -121.963 Base-Backbone interact. energy: -0.205 local terms energy: -130.883385 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -336.646258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.646258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.646258 (E_RNA) where: Base-Base interactions energy: -212.760 where: short stacking energy: -92.514 Base-Backbone interact. energy: -0.564 local terms energy: -123.322115 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -29.483 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: 90 Temperature: 1.250000 Total energy: -157.884579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.884579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.884579 (E_RNA) where: Base-Base interactions energy: -66.363 where: short stacking energy: -45.541 Base-Backbone interact. energy: -0.275 local terms energy: -91.246354 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -2.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -233.141928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.141928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.141928 (E_RNA) where: Base-Base interactions energy: -127.013 where: short stacking energy: -63.329 Base-Backbone interact. energy: -0.311 local terms energy: -105.818037 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -13.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -142.975589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.975589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.975589 (E_RNA) where: Base-Base interactions energy: -58.835 where: short stacking energy: -38.725 Base-Backbone interact. energy: -0.505 local terms energy: -83.635796 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -14.598 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: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -462.726160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.726160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.726160 (E_RNA) where: Base-Base interactions energy: -308.904 where: short stacking energy: -142.023 Base-Backbone interact. energy: -0.289 local terms energy: -153.533450 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -47.640 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: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -458.469858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.469858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.469858 (E_RNA) where: Base-Base interactions energy: -320.490 where: short stacking energy: -132.280 Base-Backbone interact. energy: -1.037 local terms energy: -136.942314 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -412.604377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.604377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.604377 (E_RNA) where: Base-Base interactions energy: -276.855 where: short stacking energy: -119.811 Base-Backbone interact. energy: -0.033 local terms energy: -135.716367 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -31.259 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: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -415.109738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.109738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.109738 (E_RNA) where: Base-Base interactions energy: -280.760 where: short stacking energy: -136.399 Base-Backbone interact. energy: -0.091 local terms energy: -134.259264 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -35.526 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: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -375.717655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.717655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.717655 (E_RNA) where: Base-Base interactions energy: -247.186 where: short stacking energy: -111.444 Base-Backbone interact. energy: -0.819 local terms energy: -127.713486 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -28.356 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: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -365.015805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.015805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.015805 (E_RNA) where: Base-Base interactions energy: -246.942 where: short stacking energy: -95.319 Base-Backbone interact. energy: -0.162 local terms energy: -117.912246 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -334.766956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.766956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.766956 (E_RNA) where: Base-Base interactions energy: -217.653 where: short stacking energy: -102.376 Base-Backbone interact. energy: -0.094 local terms energy: -117.020051 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -24.919 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: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -248.869394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.869394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.869394 (E_RNA) where: Base-Base interactions energy: -145.605 where: short stacking energy: -88.437 Base-Backbone interact. energy: -0.104 local terms energy: -103.160360 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -16.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -130.841895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.841895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.841895 (E_RNA) where: Base-Base interactions energy: -46.671 where: short stacking energy: -36.492 Base-Backbone interact. energy: -0.067 local terms energy: -84.103392 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -4.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -145.019915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.019915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.019915 (E_RNA) where: Base-Base interactions energy: -54.927 where: short stacking energy: -52.232 Base-Backbone interact. energy: 2.089 local terms energy: -92.182069 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -463.507641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.507641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.507641 (E_RNA) where: Base-Base interactions energy: -303.193 where: short stacking energy: -145.815 Base-Backbone interact. energy: -0.215 local terms energy: -160.099741 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -42.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -461.108645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.108645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.108645 (E_RNA) where: Base-Base interactions energy: -323.749 where: short stacking energy: -136.987 Base-Backbone interact. energy: -0.105 local terms energy: -137.254606 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -416.492429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.492429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.492429 (E_RNA) where: Base-Base interactions energy: -284.457 where: short stacking energy: -136.901 Base-Backbone interact. energy: -0.917 local terms energy: -131.118816 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -417.953141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.953141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.953141 (E_RNA) where: Base-Base interactions energy: -288.770 where: short stacking energy: -123.555 Base-Backbone interact. energy: -0.303 local terms energy: -128.879416 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -376.411322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.411322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.411322 (E_RNA) where: Base-Base interactions energy: -246.438 where: short stacking energy: -121.437 Base-Backbone interact. energy: -0.245 local terms energy: -129.728780 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -370.684188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.684188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.684188 (E_RNA) where: Base-Base interactions energy: -236.971 where: short stacking energy: -104.634 Base-Backbone interact. energy: 0.098 local terms energy: -133.811580 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -28.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -326.462123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.462123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.462123 (E_RNA) where: Base-Base interactions energy: -215.766 where: short stacking energy: -99.510 Base-Backbone interact. energy: -1.290 local terms energy: -109.406351 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -225.557776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.557776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.557776 (E_RNA) where: Base-Base interactions energy: -129.345 where: short stacking energy: -64.943 Base-Backbone interact. energy: 0.072 local terms energy: -96.284908 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -14.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -137.263978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.263978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.263978 (E_RNA) where: Base-Base interactions energy: -53.955 where: short stacking energy: -33.756 Base-Backbone interact. energy: -2.893 local terms energy: -80.415830 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: 1.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -137.407789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.407789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.407789 (E_RNA) where: Base-Base interactions energy: -55.538 where: short stacking energy: -38.941 Base-Backbone interact. energy: -0.270 local terms energy: -81.600354 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: 3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -446.892122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.892122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.892122 (E_RNA) where: Base-Base interactions energy: -303.672 where: short stacking energy: -137.716 Base-Backbone interact. energy: -0.736 local terms energy: -142.484155 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -43.390 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: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -456.361433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.361433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.361433 (E_RNA) where: Base-Base interactions energy: -312.064 where: short stacking energy: -133.589 Base-Backbone interact. energy: -0.133 local terms energy: -144.164563 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -32.637 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: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -437.706443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.706443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.706443 (E_RNA) where: Base-Base interactions energy: -293.644 where: short stacking energy: -145.530 Base-Backbone interact. energy: -0.057 local terms energy: -144.005939 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -404.867894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.867894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.867894 (E_RNA) where: Base-Base interactions energy: -272.321 where: short stacking energy: -110.000 Base-Backbone interact. energy: -0.187 local terms energy: -132.359823 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -29.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -392.184025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.184025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.184025 (E_RNA) where: Base-Base interactions energy: -266.212 where: short stacking energy: -125.098 Base-Backbone interact. energy: -0.279 local terms energy: -125.692899 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -35.180 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: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -348.615609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.615609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.615609 (E_RNA) where: Base-Base interactions energy: -234.426 where: short stacking energy: -112.432 Base-Backbone interact. energy: -0.154 local terms energy: -114.035814 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -29.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -377.105887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.105887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.105887 (E_RNA) where: Base-Base interactions energy: -246.730 where: short stacking energy: -117.024 Base-Backbone interact. energy: -0.261 local terms energy: -130.115369 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -223.182386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.182386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.182386 (E_RNA) where: Base-Base interactions energy: -121.867 where: short stacking energy: -74.014 Base-Backbone interact. energy: 0.689 local terms energy: -102.003788 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -137.928548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.928548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.928548 (E_RNA) where: Base-Base interactions energy: -62.496 where: short stacking energy: -56.097 Base-Backbone interact. energy: 2.138 local terms energy: -77.570547 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -3.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -129.479043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.479043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.479043 (E_RNA) where: Base-Base interactions energy: -47.012 where: short stacking energy: -34.207 Base-Backbone interact. energy: -0.870 local terms energy: -81.597346 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: 3.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -457.272042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.272042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.272042 (E_RNA) where: Base-Base interactions energy: -317.581 where: short stacking energy: -127.393 Base-Backbone interact. energy: -0.194 local terms energy: -139.496768 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -33.072 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: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -443.923094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.923094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.923094 (E_RNA) where: Base-Base interactions energy: -291.803 where: short stacking energy: -134.326 Base-Backbone interact. energy: 1.813 local terms energy: -153.932943 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -435.330837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.330837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.330837 (E_RNA) where: Base-Base interactions energy: -290.467 where: short stacking energy: -143.516 Base-Backbone interact. energy: 0.472 local terms energy: -145.335746 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -41.687 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: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -396.237315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.237315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.237315 (E_RNA) where: Base-Base interactions energy: -263.893 where: short stacking energy: -107.681 Base-Backbone interact. energy: -0.314 local terms energy: -132.030922 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -403.006800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.006800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.006800 (E_RNA) where: Base-Base interactions energy: -267.571 where: short stacking energy: -121.163 Base-Backbone interact. energy: -0.733 local terms energy: -134.703366 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -350.678869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.678869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.678869 (E_RNA) where: Base-Base interactions energy: -223.754 where: short stacking energy: -107.360 Base-Backbone interact. energy: -0.473 local terms energy: -126.452326 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -32.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -343.532224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.532224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.532224 (E_RNA) where: Base-Base interactions energy: -232.269 where: short stacking energy: -98.306 Base-Backbone interact. energy: -0.232 local terms energy: -111.030933 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -18.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -202.337219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.337219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.337219 (E_RNA) where: Base-Base interactions energy: -120.452 where: short stacking energy: -66.515 Base-Backbone interact. energy: 0.730 local terms energy: -82.615245 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -5.575 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: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -130.555923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.555923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.555923 (E_RNA) where: Base-Base interactions energy: -43.320 where: short stacking energy: -39.543 Base-Backbone interact. energy: -0.528 local terms energy: -86.707520 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -2.427 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: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -147.053283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.053283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.053283 (E_RNA) where: Base-Base interactions energy: -57.072 where: short stacking energy: -44.851 Base-Backbone interact. energy: 1.246 local terms energy: -91.227305 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -3.590 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: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -463.156800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.156800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.156800 (E_RNA) where: Base-Base interactions energy: -322.638 where: short stacking energy: -137.285 Base-Backbone interact. energy: -0.703 local terms energy: -139.815691 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -438.258534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.258534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.258534 (E_RNA) where: Base-Base interactions energy: -287.479 where: short stacking energy: -135.621 Base-Backbone interact. energy: 0.727 local terms energy: -151.505838 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -442.098510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.098510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.098510 (E_RNA) where: Base-Base interactions energy: -294.648 where: short stacking energy: -136.616 Base-Backbone interact. energy: -0.080 local terms energy: -147.370670 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -398.392480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.392480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.392480 (E_RNA) where: Base-Base interactions energy: -262.339 where: short stacking energy: -118.002 Base-Backbone interact. energy: -0.415 local terms energy: -135.638205 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -34.233 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: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -377.720216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.720216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.720216 (E_RNA) where: Base-Base interactions energy: -270.945 where: short stacking energy: -108.740 Base-Backbone interact. energy: -0.794 local terms energy: -105.981649 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -22.594 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: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -352.123994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.123994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.123994 (E_RNA) where: Base-Base interactions energy: -229.014 where: short stacking energy: -107.871 Base-Backbone interact. energy: 1.204 local terms energy: -124.313913 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -337.192095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.192095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.192095 (E_RNA) where: Base-Base interactions energy: -220.845 where: short stacking energy: -108.530 Base-Backbone interact. energy: -1.311 local terms energy: -115.035581 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -24.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -135.295918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.295918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.295918 (E_RNA) where: Base-Base interactions energy: -63.234 where: short stacking energy: -31.280 Base-Backbone interact. energy: 0.763 local terms energy: -72.824418 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: 0.121 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: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -136.062467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.062467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.062467 (E_RNA) where: Base-Base interactions energy: -44.121 where: short stacking energy: -28.816 Base-Backbone interact. energy: -0.343 local terms energy: -91.597928 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -3.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -138.585980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.585980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.585980 (E_RNA) where: Base-Base interactions energy: -49.689 where: short stacking energy: -41.740 Base-Backbone interact. energy: -0.296 local terms energy: -88.601178 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -9.002 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: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -460.481856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.481856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.481856 (E_RNA) where: Base-Base interactions energy: -310.828 where: short stacking energy: -120.723 Base-Backbone interact. energy: -0.673 local terms energy: -148.981171 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -34.966 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: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -426.516578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.516578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.516578 (E_RNA) where: Base-Base interactions energy: -272.566 where: short stacking energy: -131.665 Base-Backbone interact. energy: 0.233 local terms energy: -154.183086 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -409.735363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.735363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.735363 (E_RNA) where: Base-Base interactions energy: -266.905 where: short stacking energy: -129.698 Base-Backbone interact. energy: -0.102 local terms energy: -142.727940 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -33.277 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: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -444.022930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.022930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.022930 (E_RNA) where: Base-Base interactions energy: -298.707 where: short stacking energy: -130.892 Base-Backbone interact. energy: -0.042 local terms energy: -145.274236 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -37.003 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: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -389.855008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.855008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.855008 (E_RNA) where: Base-Base interactions energy: -268.401 where: short stacking energy: -102.661 Base-Backbone interact. energy: -0.973 local terms energy: -120.481218 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -24.779 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: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -368.408961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.408961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.408961 (E_RNA) where: Base-Base interactions energy: -244.187 where: short stacking energy: -105.677 Base-Backbone interact. energy: -0.679 local terms energy: -123.543068 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -30.889 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: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -343.116460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.116460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.116460 (E_RNA) where: Base-Base interactions energy: -221.315 where: short stacking energy: -104.676 Base-Backbone interact. energy: 0.845 local terms energy: -122.646893 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -28.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -178.567580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.567580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.567580 (E_RNA) where: Base-Base interactions energy: -92.328 where: short stacking energy: -54.157 Base-Backbone interact. energy: -0.409 local terms energy: -85.831029 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -150.363837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.363837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.363837 (E_RNA) where: Base-Base interactions energy: -65.617 where: short stacking energy: -54.399 Base-Backbone interact. energy: -1.466 local terms energy: -83.280872 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -4.106 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: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -127.916412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.916412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.916412 (E_RNA) where: Base-Base interactions energy: -51.644 where: short stacking energy: -38.246 Base-Backbone interact. energy: -0.390 local terms energy: -75.883093 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: 3.795 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: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -452.040983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.040983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.040983 (E_RNA) where: Base-Base interactions energy: -308.014 where: short stacking energy: -123.605 Base-Backbone interact. energy: -0.555 local terms energy: -143.471768 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -433.532121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.532121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.532121 (E_RNA) where: Base-Base interactions energy: -292.402 where: short stacking energy: -142.236 Base-Backbone interact. energy: 1.657 local terms energy: -142.787633 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -24.055 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: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -410.493803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.493803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.493803 (E_RNA) where: Base-Base interactions energy: -267.770 where: short stacking energy: -122.482 Base-Backbone interact. energy: -0.348 local terms energy: -142.375579 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -445.817942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.817942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.817942 (E_RNA) where: Base-Base interactions energy: -304.360 where: short stacking energy: -132.107 Base-Backbone interact. energy: -0.042 local terms energy: -141.416089 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -383.205592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.205592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.205592 (E_RNA) where: Base-Base interactions energy: -255.394 where: short stacking energy: -106.878 Base-Backbone interact. energy: -1.125 local terms energy: -126.687021 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -341.420314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.420314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.420314 (E_RNA) where: Base-Base interactions energy: -223.958 where: short stacking energy: -100.260 Base-Backbone interact. energy: -0.630 local terms energy: -116.832384 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -329.192313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.192313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.192313 (E_RNA) where: Base-Base interactions energy: -227.940 where: short stacking energy: -88.025 Base-Backbone interact. energy: -0.679 local terms energy: -100.573669 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -16.700 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: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -190.051198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.051198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.051198 (E_RNA) where: Base-Base interactions energy: -102.462 where: short stacking energy: -56.345 Base-Backbone interact. energy: -0.437 local terms energy: -87.152913 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -5.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -205.697345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.697345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.697345 (E_RNA) where: Base-Base interactions energy: -120.703 where: short stacking energy: -65.444 Base-Backbone interact. energy: 1.930 local terms energy: -86.924493 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -7.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -135.821353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.821353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.821353 (E_RNA) where: Base-Base interactions energy: -52.687 where: short stacking energy: -43.666 Base-Backbone interact. energy: -0.612 local terms energy: -82.522618 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -3.303 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: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -450.058840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.058840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.058840 (E_RNA) where: Base-Base interactions energy: -317.404 where: short stacking energy: -131.553 Base-Backbone interact. energy: 0.286 local terms energy: -132.940490 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -17.216 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: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -437.568256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.568256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.568256 (E_RNA) where: Base-Base interactions energy: -284.643 where: short stacking energy: -138.828 Base-Backbone interact. energy: -0.200 local terms energy: -152.725514 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -436.940357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.940357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.940357 (E_RNA) where: Base-Base interactions energy: -291.630 where: short stacking energy: -133.350 Base-Backbone interact. energy: -0.148 local terms energy: -145.162403 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -43.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -409.524462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.524462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.524462 (E_RNA) where: Base-Base interactions energy: -285.545 where: short stacking energy: -110.008 Base-Backbone interact. energy: -0.031 local terms energy: -123.948910 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -27.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -379.140721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.140721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.140721 (E_RNA) where: Base-Base interactions energy: -260.979 where: short stacking energy: -106.400 Base-Backbone interact. energy: 0.500 local terms energy: -118.660990 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -322.581769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.581769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.581769 (E_RNA) where: Base-Base interactions energy: -203.873 where: short stacking energy: -101.071 Base-Backbone interact. energy: 1.817 local terms energy: -120.526044 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -308.760964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.760964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.760964 (E_RNA) where: Base-Base interactions energy: -208.616 where: short stacking energy: -83.479 Base-Backbone interact. energy: -1.407 local terms energy: -98.737756 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -13.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -146.650635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.650635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.650635 (E_RNA) where: Base-Base interactions energy: -62.792 where: short stacking energy: -48.198 Base-Backbone interact. energy: -0.285 local terms energy: -83.574211 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: 0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -138.274475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.274475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.274475 (E_RNA) where: Base-Base interactions energy: -50.711 where: short stacking energy: -39.123 Base-Backbone interact. energy: -1.161 local terms energy: -86.401807 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -3.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -161.596828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.596828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.596828 (E_RNA) where: Base-Base interactions energy: -93.301 where: short stacking energy: -52.289 Base-Backbone interact. energy: -0.562 local terms energy: -67.734127 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -12.192 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: 0.749 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: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -434.604599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.604599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.604599 (E_RNA) where: Base-Base interactions energy: -299.785 where: short stacking energy: -127.394 Base-Backbone interact. energy: -1.411 local terms energy: -133.408401 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -446.489748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.489748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.489748 (E_RNA) where: Base-Base interactions energy: -302.425 where: short stacking energy: -133.880 Base-Backbone interact. energy: 0.222 local terms energy: -144.286311 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -38.559 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: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -433.829203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.829203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.829203 (E_RNA) where: Base-Base interactions energy: -286.835 where: short stacking energy: -135.703 Base-Backbone interact. energy: -0.163 local terms energy: -146.830788 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -388.232287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.232287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.232287 (E_RNA) where: Base-Base interactions energy: -253.058 where: short stacking energy: -114.506 Base-Backbone interact. energy: -0.325 local terms energy: -134.849418 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -29.499 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: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -393.739983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.739983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.739983 (E_RNA) where: Base-Base interactions energy: -271.911 where: short stacking energy: -129.246 Base-Backbone interact. energy: -0.272 local terms energy: -121.556491 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -327.136299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.136299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.136299 (E_RNA) where: Base-Base interactions energy: -209.051 where: short stacking energy: -91.190 Base-Backbone interact. energy: 0.068 local terms energy: -118.153198 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -310.763012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.763012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.763012 (E_RNA) where: Base-Base interactions energy: -208.131 where: short stacking energy: -93.902 Base-Backbone interact. energy: -0.300 local terms energy: -102.332122 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -18.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -146.886476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.886476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.886476 (E_RNA) where: Base-Base interactions energy: -61.249 where: short stacking energy: -47.608 Base-Backbone interact. energy: -0.110 local terms energy: -85.528266 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: 4.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -127.578766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.578766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.578766 (E_RNA) where: Base-Base interactions energy: -49.295 where: short stacking energy: -48.965 Base-Backbone interact. energy: 0.349 local terms energy: -78.632525 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -135.386879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.386879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.386879 (E_RNA) where: Base-Base interactions energy: -52.737 where: short stacking energy: -40.868 Base-Backbone interact. energy: -0.380 local terms energy: -82.270044 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: 5.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -460.289275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.289275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.289275 (E_RNA) where: Base-Base interactions energy: -311.791 where: short stacking energy: -142.740 Base-Backbone interact. energy: -0.083 local terms energy: -148.414674 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -36.749 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: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -441.511758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.511758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.511758 (E_RNA) where: Base-Base interactions energy: -304.153 where: short stacking energy: -121.600 Base-Backbone interact. energy: -0.135 local terms energy: -137.224048 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -438.860980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.860980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.860980 (E_RNA) where: Base-Base interactions energy: -293.327 where: short stacking energy: -143.588 Base-Backbone interact. energy: -0.344 local terms energy: -145.190211 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -392.252694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.252694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.252694 (E_RNA) where: Base-Base interactions energy: -268.145 where: short stacking energy: -109.709 Base-Backbone interact. energy: -0.510 local terms energy: -123.597639 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -26.553 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: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -405.950241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.950241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.950241 (E_RNA) where: Base-Base interactions energy: -284.462 where: short stacking energy: -115.829 Base-Backbone interact. energy: -1.368 local terms energy: -120.119952 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -342.880307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.880307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.880307 (E_RNA) where: Base-Base interactions energy: -228.054 where: short stacking energy: -91.213 Base-Backbone interact. energy: 0.066 local terms energy: -114.892203 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -21.400 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: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -352.456383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.456383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.456383 (E_RNA) where: Base-Base interactions energy: -229.986 where: short stacking energy: -100.758 Base-Backbone interact. energy: -0.037 local terms energy: -122.434307 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -156.831641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.831641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.831641 (E_RNA) where: Base-Base interactions energy: -63.909 where: short stacking energy: -33.605 Base-Backbone interact. energy: 0.528 local terms energy: -93.450076 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -6.172 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: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -146.371797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.371797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.371797 (E_RNA) where: Base-Base interactions energy: -54.941 where: short stacking energy: -45.970 Base-Backbone interact. energy: -0.227 local terms energy: -91.203687 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -8.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -136.611614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.611614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.611614 (E_RNA) where: Base-Base interactions energy: -55.163 where: short stacking energy: -30.876 Base-Backbone interact. energy: -0.942 local terms energy: -80.506179 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: 1.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -450.916154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.916154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.916154 (E_RNA) where: Base-Base interactions energy: -311.624 where: short stacking energy: -131.039 Base-Backbone interact. energy: -0.186 local terms energy: -139.105345 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -430.422044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.422044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.422044 (E_RNA) where: Base-Base interactions energy: -305.550 where: short stacking energy: -131.615 Base-Backbone interact. energy: -0.272 local terms energy: -124.599810 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -434.924946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.924946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.924946 (E_RNA) where: Base-Base interactions energy: -288.425 where: short stacking energy: -142.930 Base-Backbone interact. energy: -0.012 local terms energy: -146.487913 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -415.486499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.486499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.486499 (E_RNA) where: Base-Base interactions energy: -288.167 where: short stacking energy: -124.264 Base-Backbone interact. energy: -0.355 local terms energy: -126.963628 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -36.142 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: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -391.726736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.726736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.726736 (E_RNA) where: Base-Base interactions energy: -262.822 where: short stacking energy: -126.417 Base-Backbone interact. energy: -0.444 local terms energy: -128.460325 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -371.440855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.440855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.440855 (E_RNA) where: Base-Base interactions energy: -238.775 where: short stacking energy: -101.354 Base-Backbone interact. energy: -0.410 local terms energy: -132.255732 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -336.119566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.119566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.119566 (E_RNA) where: Base-Base interactions energy: -231.670 where: short stacking energy: -96.196 Base-Backbone interact. energy: 2.356 local terms energy: -106.805356 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -18.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -153.490029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.490029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.490029 (E_RNA) where: Base-Base interactions energy: -73.284 where: short stacking energy: -57.959 Base-Backbone interact. energy: 0.223 local terms energy: -80.429578 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -5.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -141.852825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.852825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.852825 (E_RNA) where: Base-Base interactions energy: -55.097 where: short stacking energy: -32.590 Base-Backbone interact. energy: -1.174 local terms energy: -85.581694 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: 6.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -138.503574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.503574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.503574 (E_RNA) where: Base-Base interactions energy: -60.765 where: short stacking energy: -44.654 Base-Backbone interact. energy: -1.257 local terms energy: -76.482073 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: 0.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -460.095991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.095991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.095991 (E_RNA) where: Base-Base interactions energy: -313.306 where: short stacking energy: -141.446 Base-Backbone interact. energy: -1.189 local terms energy: -145.601696 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -442.029770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.029770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.029770 (E_RNA) where: Base-Base interactions energy: -291.722 where: short stacking energy: -116.879 Base-Backbone interact. energy: -0.109 local terms energy: -150.199217 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -418.150534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.150534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.150534 (E_RNA) where: Base-Base interactions energy: -292.696 where: short stacking energy: -133.353 Base-Backbone interact. energy: -0.861 local terms energy: -124.593969 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -412.931196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.931196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.931196 (E_RNA) where: Base-Base interactions energy: -280.762 where: short stacking energy: -119.510 Base-Backbone interact. energy: -0.425 local terms energy: -131.745166 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -40.017 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: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -359.917626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.917626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.917626 (E_RNA) where: Base-Base interactions energy: -232.917 where: short stacking energy: -113.175 Base-Backbone interact. energy: -1.146 local terms energy: -125.854492 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -35.027 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: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -369.312764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.312764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.312764 (E_RNA) where: Base-Base interactions energy: -249.455 where: short stacking energy: -104.016 Base-Backbone interact. energy: -0.202 local terms energy: -119.655679 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -24.816 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: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -351.470297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.470297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.470297 (E_RNA) where: Base-Base interactions energy: -243.459 where: short stacking energy: -106.145 Base-Backbone interact. energy: -0.376 local terms energy: -107.635585 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -24.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -155.803053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.803053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.803053 (E_RNA) where: Base-Base interactions energy: -77.756 where: short stacking energy: -45.088 Base-Backbone interact. energy: -1.627 local terms energy: -76.420337 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -1.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -145.267067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.267067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.267067 (E_RNA) where: Base-Base interactions energy: -67.864 where: short stacking energy: -54.684 Base-Backbone interact. energy: -0.916 local terms energy: -76.487176 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -1.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -150.619268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.619268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.619268 (E_RNA) where: Base-Base interactions energy: -78.695 where: short stacking energy: -46.404 Base-Backbone interact. energy: -0.538 local terms energy: -71.386160 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -4.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -466.918286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.918286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.918286 (E_RNA) where: Base-Base interactions energy: -314.400 where: short stacking energy: -140.945 Base-Backbone interact. energy: -0.244 local terms energy: -152.274164 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -447.729249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.729249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.729249 (E_RNA) where: Base-Base interactions energy: -308.159 where: short stacking energy: -125.510 Base-Backbone interact. energy: -0.256 local terms energy: -139.314887 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -422.466597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.466597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.466597 (E_RNA) where: Base-Base interactions energy: -288.275 where: short stacking energy: -142.291 Base-Backbone interact. energy: -0.228 local terms energy: -133.963855 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -41.784 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: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -411.615525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.615525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.615525 (E_RNA) where: Base-Base interactions energy: -274.630 where: short stacking energy: -126.777 Base-Backbone interact. energy: -0.074 local terms energy: -136.912283 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -341.269305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.269305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.269305 (E_RNA) where: Base-Base interactions energy: -220.329 where: short stacking energy: -104.465 Base-Backbone interact. energy: -0.179 local terms energy: -120.761724 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -361.208968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.208968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.208968 (E_RNA) where: Base-Base interactions energy: -242.214 where: short stacking energy: -90.536 Base-Backbone interact. energy: -0.767 local terms energy: -118.228221 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -23.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -386.779089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.779089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.779089 (E_RNA) where: Base-Base interactions energy: -265.149 where: short stacking energy: -115.950 Base-Backbone interact. energy: 0.292 local terms energy: -121.922196 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -24.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -162.530330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.530330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.530330 (E_RNA) where: Base-Base interactions energy: -80.867 where: short stacking energy: -55.502 Base-Backbone interact. energy: -0.387 local terms energy: -81.275968 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -3.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -169.679258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.679258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.679258 (E_RNA) where: Base-Base interactions energy: -80.723 where: short stacking energy: -45.657 Base-Backbone interact. energy: -0.200 local terms energy: -88.756456 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -10.154 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -2.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -124.297488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.297488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.297488 (E_RNA) where: Base-Base interactions energy: -43.146 where: short stacking energy: -37.360 Base-Backbone interact. energy: -0.360 local terms energy: -80.791896 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -9.512 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -464.175813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.175813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.175813 (E_RNA) where: Base-Base interactions energy: -309.328 where: short stacking energy: -144.523 Base-Backbone interact. energy: -0.023 local terms energy: -154.824529 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -40.031 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: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -446.896079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.896079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.896079 (E_RNA) where: Base-Base interactions energy: -310.899 where: short stacking energy: -129.465 Base-Backbone interact. energy: -0.396 local terms energy: -135.601429 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -431.801579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.801579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.801579 (E_RNA) where: Base-Base interactions energy: -302.284 where: short stacking energy: -139.451 Base-Backbone interact. energy: -0.748 local terms energy: -128.770022 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -410.087670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.087670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.087670 (E_RNA) where: Base-Base interactions energy: -268.817 where: short stacking energy: -130.021 Base-Backbone interact. energy: -0.121 local terms energy: -141.150462 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -44.429 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: 104 Temperature: 1.100000 Total energy: -376.653860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.653860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.653860 (E_RNA) where: Base-Base interactions energy: -259.886 where: short stacking energy: -114.416 Base-Backbone interact. energy: -0.334 local terms energy: -116.433678 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -348.827028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.827028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.827028 (E_RNA) where: Base-Base interactions energy: -221.772 where: short stacking energy: -108.305 Base-Backbone interact. energy: -0.125 local terms energy: -126.929451 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -382.968355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.968355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.968355 (E_RNA) where: Base-Base interactions energy: -263.884 where: short stacking energy: -107.269 Base-Backbone interact. energy: -0.171 local terms energy: -118.913965 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -33.016 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: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -201.624461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.624461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.624461 (E_RNA) where: Base-Base interactions energy: -108.790 where: short stacking energy: -46.793 Base-Backbone interact. energy: 0.163 local terms energy: -92.997349 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -5.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -174.436696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.436696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.436696 (E_RNA) where: Base-Base interactions energy: -91.874 where: short stacking energy: -51.171 Base-Backbone interact. energy: -0.102 local terms energy: -82.460185 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -5.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -137.288780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.288780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.288780 (E_RNA) where: Base-Base interactions energy: -55.573 where: short stacking energy: -49.668 Base-Backbone interact. energy: -0.856 local terms energy: -80.859681 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -3.526 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: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -454.967056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.967056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.967056 (E_RNA) where: Base-Base interactions energy: -311.509 where: short stacking energy: -132.388 Base-Backbone interact. energy: 0.070 local terms energy: -143.527354 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -38.505 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: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -459.263399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.263399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.263399 (E_RNA) where: Base-Base interactions energy: -310.839 where: short stacking energy: -139.491 Base-Backbone interact. energy: -1.371 local terms energy: -147.052775 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -401.047814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.047814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.047814 (E_RNA) where: Base-Base interactions energy: -281.677 where: short stacking energy: -120.022 Base-Backbone interact. energy: -0.544 local terms energy: -118.826328 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -32.729 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: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -405.838182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.838182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.838182 (E_RNA) where: Base-Base interactions energy: -263.810 where: short stacking energy: -127.902 Base-Backbone interact. energy: -0.035 local terms energy: -141.992834 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -378.264993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.264993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.264993 (E_RNA) where: Base-Base interactions energy: -253.022 where: short stacking energy: -103.271 Base-Backbone interact. energy: -0.792 local terms energy: -124.451359 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -373.828513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.828513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.828513 (E_RNA) where: Base-Base interactions energy: -256.655 where: short stacking energy: -117.957 Base-Backbone interact. energy: -1.315 local terms energy: -115.858647 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -315.298090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.298090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.298090 (E_RNA) where: Base-Base interactions energy: -190.880 where: short stacking energy: -86.289 Base-Backbone interact. energy: -0.953 local terms energy: -123.465139 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -161.977493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.977493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.977493 (E_RNA) where: Base-Base interactions energy: -65.990 where: short stacking energy: -60.901 Base-Backbone interact. energy: -0.813 local terms energy: -95.175200 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -6.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -181.339469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.339469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.339469 (E_RNA) where: Base-Base interactions energy: -92.330 where: short stacking energy: -56.882 Base-Backbone interact. energy: -0.594 local terms energy: -88.415046 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -12.196 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: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -143.758197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.758197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.758197 (E_RNA) where: Base-Base interactions energy: -55.280 where: short stacking energy: -35.839 Base-Backbone interact. energy: -0.948 local terms energy: -87.530277 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: 2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -444.566399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.566399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.566399 (E_RNA) where: Base-Base interactions energy: -307.456 where: short stacking energy: -136.788 Base-Backbone interact. energy: 0.215 local terms energy: -137.325292 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -36.505 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: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -459.635043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.635043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.635043 (E_RNA) where: Base-Base interactions energy: -309.574 where: short stacking energy: -134.984 Base-Backbone interact. energy: -0.016 local terms energy: -150.045158 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -40.769 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: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -422.135231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.135231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.135231 (E_RNA) where: Base-Base interactions energy: -287.217 where: short stacking energy: -133.582 Base-Backbone interact. energy: -0.979 local terms energy: -133.939364 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -32.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -434.792106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.792106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.792106 (E_RNA) where: Base-Base interactions energy: -300.181 where: short stacking energy: -137.206 Base-Backbone interact. energy: 0.589 local terms energy: -135.200605 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -370.100898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.100898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.100898 (E_RNA) where: Base-Base interactions energy: -246.174 where: short stacking energy: -98.084 Base-Backbone interact. energy: -0.879 local terms energy: -123.048167 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -24.028 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: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -360.662938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.662938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.662938 (E_RNA) where: Base-Base interactions energy: -250.518 where: short stacking energy: -103.361 Base-Backbone interact. energy: -0.442 local terms energy: -109.702601 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -14.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -306.282558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.282558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.282558 (E_RNA) where: Base-Base interactions energy: -199.719 where: short stacking energy: -101.189 Base-Backbone interact. energy: -0.947 local terms energy: -105.616304 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -15.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -156.189910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.189910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.189910 (E_RNA) where: Base-Base interactions energy: -64.186 where: short stacking energy: -57.747 Base-Backbone interact. energy: -0.260 local terms energy: -91.743954 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -4.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -196.819595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.819595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.819595 (E_RNA) where: Base-Base interactions energy: -103.227 where: short stacking energy: -53.952 Base-Backbone interact. energy: -1.096 local terms energy: -92.496874 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -12.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -155.057025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.057025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.057025 (E_RNA) where: Base-Base interactions energy: -85.446 where: short stacking energy: -40.037 Base-Backbone interact. energy: 0.116 local terms energy: -69.727362 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: 7.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -458.197428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.197428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.197428 (E_RNA) where: Base-Base interactions energy: -317.169 where: short stacking energy: -127.369 Base-Backbone interact. energy: -0.802 local terms energy: -140.226184 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -464.234963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.234963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.234963 (E_RNA) where: Base-Base interactions energy: -317.792 where: short stacking energy: -145.869 Base-Backbone interact. energy: -0.027 local terms energy: -146.415023 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -419.449806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.449806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.449806 (E_RNA) where: Base-Base interactions energy: -275.091 where: short stacking energy: -133.515 Base-Backbone interact. energy: -0.740 local terms energy: -143.618002 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -429.988060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.988060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.988060 (E_RNA) where: Base-Base interactions energy: -289.959 where: short stacking energy: -133.311 Base-Backbone interact. energy: -0.009 local terms energy: -140.019926 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -393.506148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.506148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.506148 (E_RNA) where: Base-Base interactions energy: -279.787 where: short stacking energy: -109.670 Base-Backbone interact. energy: 0.307 local terms energy: -114.026772 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -375.287203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.287203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.287203 (E_RNA) where: Base-Base interactions energy: -243.679 where: short stacking energy: -107.419 Base-Backbone interact. energy: -0.472 local terms energy: -131.136934 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -303.312975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.312975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.312975 (E_RNA) where: Base-Base interactions energy: -201.402 where: short stacking energy: -97.189 Base-Backbone interact. energy: -0.567 local terms energy: -101.344764 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -6.045 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -201.279618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.279618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.279618 (E_RNA) where: Base-Base interactions energy: -88.302 where: short stacking energy: -57.017 Base-Backbone interact. energy: -0.474 local terms energy: -112.503316 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -11.587 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: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -136.907082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.907082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.907082 (E_RNA) where: Base-Base interactions energy: -39.640 where: short stacking energy: -31.180 Base-Backbone interact. energy: -0.407 local terms energy: -96.860705 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -5.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -131.822431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.822431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.822431 (E_RNA) where: Base-Base interactions energy: -50.027 where: short stacking energy: -32.199 Base-Backbone interact. energy: -0.222 local terms energy: -81.573533 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -4.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -453.576725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.576725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.576725 (E_RNA) where: Base-Base interactions energy: -308.242 where: short stacking energy: -129.487 Base-Backbone interact. energy: 0.068 local terms energy: -145.403515 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -460.005860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.005860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.005860 (E_RNA) where: Base-Base interactions energy: -303.739 where: short stacking energy: -138.361 Base-Backbone interact. energy: -0.137 local terms energy: -156.130500 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -450.599691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.599691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.599691 (E_RNA) where: Base-Base interactions energy: -297.909 where: short stacking energy: -137.668 Base-Backbone interact. energy: -0.044 local terms energy: -152.646695 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -42.813 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: 108 Temperature: 1.050000 Total energy: -409.797895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.797895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.797895 (E_RNA) where: Base-Base interactions energy: -271.157 where: short stacking energy: -138.288 Base-Backbone interact. energy: -0.546 local terms energy: -138.095053 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -420.099680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.099680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.099680 (E_RNA) where: Base-Base interactions energy: -293.153 where: short stacking energy: -110.560 Base-Backbone interact. energy: -2.210 local terms energy: -124.736612 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -23.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -377.870344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.870344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.870344 (E_RNA) where: Base-Base interactions energy: -251.618 where: short stacking energy: -119.206 Base-Backbone interact. energy: -0.717 local terms energy: -125.534990 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -31.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -328.847273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.847273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.847273 (E_RNA) where: Base-Base interactions energy: -212.470 where: short stacking energy: -102.748 Base-Backbone interact. energy: -0.143 local terms energy: -116.234357 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -24.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -189.409034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.409034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.409034 (E_RNA) where: Base-Base interactions energy: -91.620 where: short stacking energy: -57.210 Base-Backbone interact. energy: -0.753 local terms energy: -97.036114 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -2.329 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: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -183.932139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.932139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.932139 (E_RNA) where: Base-Base interactions energy: -95.518 where: short stacking energy: -56.659 Base-Backbone interact. energy: -1.930 local terms energy: -86.484262 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -14.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -128.669109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.669109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.669109 (E_RNA) where: Base-Base interactions energy: -50.150 where: short stacking energy: -45.163 Base-Backbone interact. energy: 0.053 local terms energy: -78.571739 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: 1.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -449.536714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.536714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.536714 (E_RNA) where: Base-Base interactions energy: -314.892 where: short stacking energy: -136.887 Base-Backbone interact. energy: 0.231 local terms energy: -134.875154 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -466.025263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.025263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.025263 (E_RNA) where: Base-Base interactions energy: -315.667 where: short stacking energy: -151.461 Base-Backbone interact. energy: -0.005 local terms energy: -150.353900 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -443.017824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.017824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.017824 (E_RNA) where: Base-Base interactions energy: -301.425 where: short stacking energy: -132.832 Base-Backbone interact. energy: -0.904 local terms energy: -140.688987 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -37.589 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: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -439.263295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.263295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.263295 (E_RNA) where: Base-Base interactions energy: -318.218 where: short stacking energy: -119.558 Base-Backbone interact. energy: 7.091 local terms energy: -128.136846 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -26.353 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: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -380.103717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.103717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.103717 (E_RNA) where: Base-Base interactions energy: -256.983 where: short stacking energy: -106.070 Base-Backbone interact. energy: -0.389 local terms energy: -122.731865 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -27.478 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: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -337.544782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.544782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.544782 (E_RNA) where: Base-Base interactions energy: -212.031 where: short stacking energy: -103.484 Base-Backbone interact. energy: -1.172 local terms energy: -124.342308 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -20.769 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: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -343.610073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.610073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.610073 (E_RNA) where: Base-Base interactions energy: -217.901 where: short stacking energy: -97.082 Base-Backbone interact. energy: 0.069 local terms energy: -125.778490 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -177.839403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.839403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.839403 (E_RNA) where: Base-Base interactions energy: -93.816 where: short stacking energy: -56.047 Base-Backbone interact. energy: -0.727 local terms energy: -83.296620 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -5.927 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: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -166.852119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.852119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.852119 (E_RNA) where: Base-Base interactions energy: -90.614 where: short stacking energy: -53.027 Base-Backbone interact. energy: -0.621 local terms energy: -75.616918 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -13.079 flat angles P-C4'-P energy: -17.861 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: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -128.953092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.953092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.953092 (E_RNA) where: Base-Base interactions energy: -36.972 where: short stacking energy: -29.277 Base-Backbone interact. energy: -0.743 local terms energy: -91.238504 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: 2.107 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: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -465.745518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.745518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.745518 (E_RNA) where: Base-Base interactions energy: -315.530 where: short stacking energy: -144.719 Base-Backbone interact. energy: -0.006 local terms energy: -150.209724 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -439.399832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.399832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.399832 (E_RNA) where: Base-Base interactions energy: -305.570 where: short stacking energy: -130.710 Base-Backbone interact. energy: -0.868 local terms energy: -132.961815 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -433.052010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.052010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.052010 (E_RNA) where: Base-Base interactions energy: -293.344 where: short stacking energy: -128.902 Base-Backbone interact. energy: -0.147 local terms energy: -139.560568 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -36.480 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: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -421.329380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.329380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.329380 (E_RNA) where: Base-Base interactions energy: -296.779 where: short stacking energy: -128.936 Base-Backbone interact. energy: -0.527 local terms energy: -124.023185 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -389.606774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.606774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.606774 (E_RNA) where: Base-Base interactions energy: -261.068 where: short stacking energy: -112.939 Base-Backbone interact. energy: -0.557 local terms energy: -127.981951 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -32.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -341.543405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.543405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.543405 (E_RNA) where: Base-Base interactions energy: -228.123 where: short stacking energy: -84.167 Base-Backbone interact. energy: 0.230 local terms energy: -113.650489 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -18.479 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: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -307.509561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.509561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.509561 (E_RNA) where: Base-Base interactions energy: -189.391 where: short stacking energy: -89.507 Base-Backbone interact. energy: -0.269 local terms energy: -117.849281 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -20.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -158.531002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.531002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.531002 (E_RNA) where: Base-Base interactions energy: -62.330 where: short stacking energy: -40.480 Base-Backbone interact. energy: -0.792 local terms energy: -95.409013 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -8.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -170.077011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.077011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.077011 (E_RNA) where: Base-Base interactions energy: -86.311 where: short stacking energy: -44.656 Base-Backbone interact. energy: -0.830 local terms energy: -82.936122 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: 1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -139.895983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.895983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.895983 (E_RNA) where: Base-Base interactions energy: -52.432 where: short stacking energy: -45.106 Base-Backbone interact. energy: -0.631 local terms energy: -86.833002 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -5.237 tors. eta vs tors. theta energy: -6.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -461.387648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.387648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.387648 (E_RNA) where: Base-Base interactions energy: -324.779 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.296 local terms energy: -136.311931 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -454.842538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.842538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.842538 (E_RNA) where: Base-Base interactions energy: -310.811 where: short stacking energy: -143.490 Base-Backbone interact. energy: -0.412 local terms energy: -143.619858 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -451.310898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.310898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.310898 (E_RNA) where: Base-Base interactions energy: -307.644 where: short stacking energy: -131.250 Base-Backbone interact. energy: -0.034 local terms energy: -143.632975 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -415.337393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.337393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.337393 (E_RNA) where: Base-Base interactions energy: -275.480 where: short stacking energy: -120.432 Base-Backbone interact. energy: -0.442 local terms energy: -139.415715 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -431.933371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.933371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.933371 (E_RNA) where: Base-Base interactions energy: -308.927 where: short stacking energy: -124.399 Base-Backbone interact. energy: 0.687 local terms energy: -123.693682 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -32.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -357.457879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.457879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.457879 (E_RNA) where: Base-Base interactions energy: -235.266 where: short stacking energy: -100.152 Base-Backbone interact. energy: -0.343 local terms energy: -121.848113 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -13.185 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: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -309.678008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.678008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.678008 (E_RNA) where: Base-Base interactions energy: -200.253 where: short stacking energy: -84.299 Base-Backbone interact. energy: -1.157 local terms energy: -108.267475 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -191.001804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.001804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.001804 (E_RNA) where: Base-Base interactions energy: -91.345 where: short stacking energy: -53.414 Base-Backbone interact. energy: -0.592 local terms energy: -99.063999 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -10.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -148.604644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.604644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.604644 (E_RNA) where: Base-Base interactions energy: -48.183 where: short stacking energy: -34.333 Base-Backbone interact. energy: -0.426 local terms energy: -99.995585 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -6.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -129.019463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.019463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.019463 (E_RNA) where: Base-Base interactions energy: -45.598 where: short stacking energy: -45.598 Base-Backbone interact. energy: -0.029 local terms energy: -83.392552 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: 4.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -466.667893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.667893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.667893 (E_RNA) where: Base-Base interactions energy: -313.837 where: short stacking energy: -138.418 Base-Backbone interact. energy: -0.149 local terms energy: -152.682472 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -447.369185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.369185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.369185 (E_RNA) where: Base-Base interactions energy: -289.544 where: short stacking energy: -131.939 Base-Backbone interact. energy: -0.013 local terms energy: -157.812405 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -411.828300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.828300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.828300 (E_RNA) where: Base-Base interactions energy: -269.971 where: short stacking energy: -125.577 Base-Backbone interact. energy: -0.925 local terms energy: -140.932231 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -30.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -405.303624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.303624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.303624 (E_RNA) where: Base-Base interactions energy: -274.591 where: short stacking energy: -119.512 Base-Backbone interact. energy: -0.144 local terms energy: -130.568953 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -33.028 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: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -433.174157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.174157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.174157 (E_RNA) where: Base-Base interactions energy: -303.928 where: short stacking energy: -122.790 Base-Backbone interact. energy: 0.530 local terms energy: -129.775958 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -27.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -353.709699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.709699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.709699 (E_RNA) where: Base-Base interactions energy: -226.626 where: short stacking energy: -99.174 Base-Backbone interact. energy: -0.336 local terms energy: -126.748029 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -282.048465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.048465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.048465 (E_RNA) where: Base-Base interactions energy: -167.060 where: short stacking energy: -83.922 Base-Backbone interact. energy: -1.409 local terms energy: -113.579609 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -13.557 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: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -178.087910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.087910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.087910 (E_RNA) where: Base-Base interactions energy: -81.542 where: short stacking energy: -49.721 Base-Backbone interact. energy: -0.101 local terms energy: -96.444710 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -10.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -150.010592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.010592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.010592 (E_RNA) where: Base-Base interactions energy: -56.889 where: short stacking energy: -28.712 Base-Backbone interact. energy: 0.285 local terms energy: -93.407062 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: 2.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -134.361120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.361120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.361120 (E_RNA) where: Base-Base interactions energy: -44.148 where: short stacking energy: -43.429 Base-Backbone interact. energy: -0.297 local terms energy: -89.916126 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -2.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -466.974507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.974507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.974507 (E_RNA) where: Base-Base interactions energy: -313.048 where: short stacking energy: -153.344 Base-Backbone interact. energy: -0.084 local terms energy: -153.841997 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -443.456629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.456629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.456629 (E_RNA) where: Base-Base interactions energy: -299.460 where: short stacking energy: -139.176 Base-Backbone interact. energy: -0.709 local terms energy: -143.287694 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -415.443352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.443352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.443352 (E_RNA) where: Base-Base interactions energy: -293.276 where: short stacking energy: -140.939 Base-Backbone interact. energy: -0.169 local terms energy: -121.997670 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -32.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -430.081271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.081271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.081271 (E_RNA) where: Base-Base interactions energy: -303.264 where: short stacking energy: -125.433 Base-Backbone interact. energy: -0.233 local terms energy: -126.583494 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -30.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -407.891971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.891971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.891971 (E_RNA) where: Base-Base interactions energy: -278.767 where: short stacking energy: -113.984 Base-Backbone interact. energy: -1.244 local terms energy: -127.880453 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -26.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -346.668334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.668334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.668334 (E_RNA) where: Base-Base interactions energy: -242.068 where: short stacking energy: -108.630 Base-Backbone interact. energy: 2.516 local terms energy: -107.116004 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -17.279 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: 113 Temperature: 1.200000 Total energy: -313.061048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.061048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.061048 (E_RNA) where: Base-Base interactions energy: -187.663 where: short stacking energy: -94.909 Base-Backbone interact. energy: -0.496 local terms energy: -124.902010 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -22.920 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: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -222.311596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.311596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.311596 (E_RNA) where: Base-Base interactions energy: -126.481 where: short stacking energy: -64.095 Base-Backbone interact. energy: -0.651 local terms energy: -95.178763 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -6.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -217.094776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.094776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.094776 (E_RNA) where: Base-Base interactions energy: -123.684 where: short stacking energy: -55.814 Base-Backbone interact. energy: 0.294 local terms energy: -93.704897 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -8.765 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: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -131.077709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.077709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.077709 (E_RNA) where: Base-Base interactions energy: -45.317 where: short stacking energy: -28.003 Base-Backbone interact. energy: -0.629 local terms energy: -85.131005 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: 0.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -478.625550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.625550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.625550 (E_RNA) where: Base-Base interactions energy: -321.697 where: short stacking energy: -142.691 Base-Backbone interact. energy: -0.035 local terms energy: -156.893466 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -43.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -449.842873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.842873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.842873 (E_RNA) where: Base-Base interactions energy: -304.184 where: short stacking energy: -145.234 Base-Backbone interact. energy: -0.014 local terms energy: -145.644853 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -418.040100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.040100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.040100 (E_RNA) where: Base-Base interactions energy: -278.000 where: short stacking energy: -132.392 Base-Backbone interact. energy: -1.021 local terms energy: -139.019035 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -442.405632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.405632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.405632 (E_RNA) where: Base-Base interactions energy: -309.478 where: short stacking energy: -124.631 Base-Backbone interact. energy: -0.784 local terms energy: -132.143492 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -393.112255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.112255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.112255 (E_RNA) where: Base-Base interactions energy: -269.060 where: short stacking energy: -110.746 Base-Backbone interact. energy: -0.356 local terms energy: -123.695910 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -347.732786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.732786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.732786 (E_RNA) where: Base-Base interactions energy: -244.518 where: short stacking energy: -94.889 Base-Backbone interact. energy: -0.729 local terms energy: -102.485555 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -292.140238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.140238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.140238 (E_RNA) where: Base-Base interactions energy: -173.075 where: short stacking energy: -81.566 Base-Backbone interact. energy: -0.668 local terms energy: -118.396656 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -21.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -225.146370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.146370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.146370 (E_RNA) where: Base-Base interactions energy: -124.520 where: short stacking energy: -65.275 Base-Backbone interact. energy: -0.383 local terms energy: -100.242727 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -8.335 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: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -214.602600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.602600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.602600 (E_RNA) where: Base-Base interactions energy: -120.782 where: short stacking energy: -53.148 Base-Backbone interact. energy: -0.025 local terms energy: -93.795231 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -4.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -137.142489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.142489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.142489 (E_RNA) where: Base-Base interactions energy: -69.904 where: short stacking energy: -26.959 Base-Backbone interact. energy: -0.726 local terms energy: -66.513078 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: 3.966 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: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -461.804465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.804465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.804465 (E_RNA) where: Base-Base interactions energy: -313.288 where: short stacking energy: -145.458 Base-Backbone interact. energy: 0.835 local terms energy: -149.351219 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -454.823253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.823253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.823253 (E_RNA) where: Base-Base interactions energy: -311.486 where: short stacking energy: -138.706 Base-Backbone interact. energy: -0.261 local terms energy: -143.076371 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -41.149 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: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -427.484978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.484978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.484978 (E_RNA) where: Base-Base interactions energy: -284.417 where: short stacking energy: -141.378 Base-Backbone interact. energy: 0.970 local terms energy: -144.038437 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -38.091 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: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -440.672349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.672349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.672349 (E_RNA) where: Base-Base interactions energy: -311.581 where: short stacking energy: -132.340 Base-Backbone interact. energy: -0.488 local terms energy: -128.603374 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -404.671594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.671594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.671594 (E_RNA) where: Base-Base interactions energy: -269.834 where: short stacking energy: -115.365 Base-Backbone interact. energy: -0.484 local terms energy: -134.352604 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -369.539459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.539459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.539459 (E_RNA) where: Base-Base interactions energy: -253.012 where: short stacking energy: -100.887 Base-Backbone interact. energy: -0.299 local terms energy: -116.228738 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -19.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -302.970664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.970664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.970664 (E_RNA) where: Base-Base interactions energy: -194.303 where: short stacking energy: -101.907 Base-Backbone interact. energy: -0.500 local terms energy: -108.167652 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -19.210 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: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -194.165822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.165822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.165822 (E_RNA) where: Base-Base interactions energy: -93.291 where: short stacking energy: -44.876 Base-Backbone interact. energy: 2.230 local terms energy: -103.104380 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -11.010 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: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -173.132447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.132447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.132447 (E_RNA) where: Base-Base interactions energy: -89.232 where: short stacking energy: -53.239 Base-Backbone interact. energy: 0.533 local terms energy: -84.433250 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -3.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -152.159216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.159216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.159216 (E_RNA) where: Base-Base interactions energy: -59.191 where: short stacking energy: -36.048 Base-Backbone interact. energy: -0.559 local terms energy: -92.408888 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: 0.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -468.178732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.178732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.178732 (E_RNA) where: Base-Base interactions energy: -322.504 where: short stacking energy: -148.490 Base-Backbone interact. energy: 0.228 local terms energy: -145.902344 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -455.321054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.321054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.321054 (E_RNA) where: Base-Base interactions energy: -303.179 where: short stacking energy: -134.334 Base-Backbone interact. energy: -0.342 local terms energy: -151.800066 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -448.352666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.352666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.352666 (E_RNA) where: Base-Base interactions energy: -305.799 where: short stacking energy: -128.676 Base-Backbone interact. energy: 1.347 local terms energy: -143.900694 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -35.447 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: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -406.790338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.790338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.790338 (E_RNA) where: Base-Base interactions energy: -269.932 where: short stacking energy: -114.184 Base-Backbone interact. energy: -0.059 local terms energy: -136.799390 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -408.220369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.220369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.220369 (E_RNA) where: Base-Base interactions energy: -274.031 where: short stacking energy: -117.690 Base-Backbone interact. energy: -0.664 local terms energy: -133.525311 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -30.910 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: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -367.065629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.065629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.065629 (E_RNA) where: Base-Base interactions energy: -255.825 where: short stacking energy: -105.410 Base-Backbone interact. energy: 0.390 local terms energy: -111.630765 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -22.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -327.145900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.145900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.145900 (E_RNA) where: Base-Base interactions energy: -207.254 where: short stacking energy: -105.986 Base-Backbone interact. energy: -0.218 local terms energy: -119.674372 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -31.000 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: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -203.666033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.666033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.666033 (E_RNA) where: Base-Base interactions energy: -105.678 where: short stacking energy: -53.630 Base-Backbone interact. energy: 0.431 local terms energy: -98.419240 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -4.668 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: 116 Temperature: 1.300000 Total energy: -153.574853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.574853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.574853 (E_RNA) where: Base-Base interactions energy: -74.975 where: short stacking energy: -69.281 Base-Backbone interact. energy: 1.737 local terms energy: -80.336901 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -6.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -133.517322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.517322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.517322 (E_RNA) where: Base-Base interactions energy: -54.925 where: short stacking energy: -51.874 Base-Backbone interact. energy: -0.110 local terms energy: -78.481779 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: -3.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -469.084857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.084857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.084857 (E_RNA) where: Base-Base interactions energy: -315.100 where: short stacking energy: -147.648 Base-Backbone interact. energy: -0.017 local terms energy: -153.967442 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -446.443670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.443670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.443670 (E_RNA) where: Base-Base interactions energy: -300.963 where: short stacking energy: -139.001 Base-Backbone interact. energy: 0.999 local terms energy: -146.478857 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -18.692 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: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -445.180307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.180307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.180307 (E_RNA) where: Base-Base interactions energy: -313.201 where: short stacking energy: -119.064 Base-Backbone interact. energy: -0.370 local terms energy: -131.609960 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -401.874082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.874082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.874082 (E_RNA) where: Base-Base interactions energy: -280.649 where: short stacking energy: -123.119 Base-Backbone interact. energy: 0.442 local terms energy: -121.666347 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -31.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -359.394667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.394667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.394667 (E_RNA) where: Base-Base interactions energy: -243.163 where: short stacking energy: -98.573 Base-Backbone interact. energy: -1.329 local terms energy: -114.902470 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -360.487361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.487361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.487361 (E_RNA) where: Base-Base interactions energy: -247.966 where: short stacking energy: -110.281 Base-Backbone interact. energy: -0.359 local terms energy: -112.162037 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -14.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -348.086245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.086245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.086245 (E_RNA) where: Base-Base interactions energy: -226.670 where: short stacking energy: -115.168 Base-Backbone interact. energy: -0.021 local terms energy: -121.395175 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -174.080408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.080408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.080408 (E_RNA) where: Base-Base interactions energy: -82.715 where: short stacking energy: -48.249 Base-Backbone interact. energy: 0.339 local terms energy: -91.705273 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -6.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -169.249322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.249322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.249322 (E_RNA) where: Base-Base interactions energy: -90.658 where: short stacking energy: -40.699 Base-Backbone interact. energy: -0.596 local terms energy: -77.995680 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -10.684 flat angles P-C4'-P energy: -18.519 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: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -148.012485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.012485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.012485 (E_RNA) where: Base-Base interactions energy: -67.297 where: short stacking energy: -60.746 Base-Backbone interact. energy: 1.970 local terms energy: -82.685700 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -461.328527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.328527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.328527 (E_RNA) where: Base-Base interactions energy: -312.252 where: short stacking energy: -135.927 Base-Backbone interact. energy: -0.044 local terms energy: -149.032068 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -38.998 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: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -446.769426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.769426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.769426 (E_RNA) where: Base-Base interactions energy: -299.168 where: short stacking energy: -127.987 Base-Backbone interact. energy: -0.371 local terms energy: -147.230680 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -410.171040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.171040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.171040 (E_RNA) where: Base-Base interactions energy: -273.098 where: short stacking energy: -120.098 Base-Backbone interact. energy: -0.173 local terms energy: -136.900557 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -31.388 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: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -438.433272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.433272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.433272 (E_RNA) where: Base-Base interactions energy: -303.284 where: short stacking energy: -112.491 Base-Backbone interact. energy: -1.184 local terms energy: -133.965226 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -25.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -365.917739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.917739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.917739 (E_RNA) where: Base-Base interactions energy: -250.591 where: short stacking energy: -101.732 Base-Backbone interact. energy: -0.183 local terms energy: -115.143936 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -24.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -350.147284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.147284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.147284 (E_RNA) where: Base-Base interactions energy: -243.009 where: short stacking energy: -107.537 Base-Backbone interact. energy: -0.167 local terms energy: -106.971238 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -21.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -336.314995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.314995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.314995 (E_RNA) where: Base-Base interactions energy: -204.464 where: short stacking energy: -95.388 Base-Backbone interact. energy: -0.061 local terms energy: -131.789836 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -155.664678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.664678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.664678 (E_RNA) where: Base-Base interactions energy: -67.127 where: short stacking energy: -36.804 Base-Backbone interact. energy: 2.736 local terms energy: -91.273717 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -2.491 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: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -170.939912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.939912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.939912 (E_RNA) where: Base-Base interactions energy: -77.137 where: short stacking energy: -48.937 Base-Backbone interact. energy: -0.330 local terms energy: -93.472907 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -6.132 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: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -147.470517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.470517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.470517 (E_RNA) where: Base-Base interactions energy: -53.298 where: short stacking energy: -49.043 Base-Backbone interact. energy: -0.857 local terms energy: -93.315044 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -10.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -468.723750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.723750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.723750 (E_RNA) where: Base-Base interactions energy: -315.276 where: short stacking energy: -137.294 Base-Backbone interact. energy: -0.213 local terms energy: -153.234745 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -452.175736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.175736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.175736 (E_RNA) where: Base-Base interactions energy: -302.305 where: short stacking energy: -144.211 Base-Backbone interact. energy: -0.003 local terms energy: -149.868389 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -45.172 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: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -405.342298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.342298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.342298 (E_RNA) where: Base-Base interactions energy: -276.229 where: short stacking energy: -109.856 Base-Backbone interact. energy: -1.120 local terms energy: -127.994174 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -23.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -437.354344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.354344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.354344 (E_RNA) where: Base-Base interactions energy: -303.171 where: short stacking energy: -122.431 Base-Backbone interact. energy: -0.594 local terms energy: -133.589589 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -19.251 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: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -399.816417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.816417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.816417 (E_RNA) where: Base-Base interactions energy: -278.511 where: short stacking energy: -113.599 Base-Backbone interact. energy: -0.089 local terms energy: -121.216977 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -28.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -364.527674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.527674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.527674 (E_RNA) where: Base-Base interactions energy: -249.507 where: short stacking energy: -116.128 Base-Backbone interact. energy: 0.356 local terms energy: -115.376362 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -26.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -309.741694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.741694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.741694 (E_RNA) where: Base-Base interactions energy: -193.897 where: short stacking energy: -91.233 Base-Backbone interact. energy: -0.531 local terms energy: -115.314045 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -22.282 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: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -170.300936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.300936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.300936 (E_RNA) where: Base-Base interactions energy: -76.115 where: short stacking energy: -47.374 Base-Backbone interact. energy: -0.216 local terms energy: -93.970023 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -11.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -142.976495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.976495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.976495 (E_RNA) where: Base-Base interactions energy: -52.491 where: short stacking energy: -48.265 Base-Backbone interact. energy: -0.147 local terms energy: -90.338540 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -3.723 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: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -122.990613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.990613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.990613 (E_RNA) where: Base-Base interactions energy: -47.274 where: short stacking energy: -42.925 Base-Backbone interact. energy: -0.111 local terms energy: -75.605694 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -2.590 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: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -466.605119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.605119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.605119 (E_RNA) where: Base-Base interactions energy: -312.734 where: short stacking energy: -142.076 Base-Backbone interact. energy: -0.051 local terms energy: -153.819960 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -447.221457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.221457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.221457 (E_RNA) where: Base-Base interactions energy: -299.620 where: short stacking energy: -130.876 Base-Backbone interact. energy: -0.038 local terms energy: -147.562631 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -42.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -446.382069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.382069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.382069 (E_RNA) where: Base-Base interactions energy: -316.459 where: short stacking energy: -119.983 Base-Backbone interact. energy: 1.615 local terms energy: -131.538118 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -27.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -400.330637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.330637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.330637 (E_RNA) where: Base-Base interactions energy: -273.090 where: short stacking energy: -130.410 Base-Backbone interact. energy: -0.164 local terms energy: -127.077039 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -384.687187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.687187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.687187 (E_RNA) where: Base-Base interactions energy: -258.508 where: short stacking energy: -102.608 Base-Backbone interact. energy: -0.073 local terms energy: -126.106437 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -381.212251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.212251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.212251 (E_RNA) where: Base-Base interactions energy: -265.522 where: short stacking energy: -107.676 Base-Backbone interact. energy: -0.375 local terms energy: -115.315267 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -22.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -300.979435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.979435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.979435 (E_RNA) where: Base-Base interactions energy: -188.402 where: short stacking energy: -90.778 Base-Backbone interact. energy: -0.007 local terms energy: -112.570444 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -22.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -157.616843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.616843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.616843 (E_RNA) where: Base-Base interactions energy: -75.085 where: short stacking energy: -62.683 Base-Backbone interact. energy: 0.482 local terms energy: -83.013617 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -16.388 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: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -140.420480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.420480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.420480 (E_RNA) where: Base-Base interactions energy: -58.467 where: short stacking energy: -42.535 Base-Backbone interact. energy: 0.475 local terms energy: -82.428169 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: 7.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -123.904053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.904053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.904053 (E_RNA) where: Base-Base interactions energy: -45.799 where: short stacking energy: -45.064 Base-Backbone interact. energy: -0.261 local terms energy: -77.844328 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: 3.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -468.568656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.568656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.568656 (E_RNA) where: Base-Base interactions energy: -311.111 where: short stacking energy: -151.675 Base-Backbone interact. energy: 0.556 local terms energy: -158.013859 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -48.757 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: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -455.926748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.926748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.926748 (E_RNA) where: Base-Base interactions energy: -315.809 where: short stacking energy: -139.009 Base-Backbone interact. energy: -0.380 local terms energy: -139.737680 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -19.450 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: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -448.602013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.602013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.602013 (E_RNA) where: Base-Base interactions energy: -299.787 where: short stacking energy: -126.323 Base-Backbone interact. energy: -0.030 local terms energy: -148.784778 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -39.018 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: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -395.341853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.341853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.341853 (E_RNA) where: Base-Base interactions energy: -267.207 where: short stacking energy: -119.331 Base-Backbone interact. energy: -0.772 local terms energy: -127.362759 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -22.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -368.945235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.945235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.945235 (E_RNA) where: Base-Base interactions energy: -249.290 where: short stacking energy: -96.949 Base-Backbone interact. energy: -0.628 local terms energy: -119.026721 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -22.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -365.802792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.802792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.802792 (E_RNA) where: Base-Base interactions energy: -249.530 where: short stacking energy: -110.581 Base-Backbone interact. energy: -0.439 local terms energy: -115.833072 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -338.877265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.877265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.877265 (E_RNA) where: Base-Base interactions energy: -217.184 where: short stacking energy: -94.247 Base-Backbone interact. energy: -0.256 local terms energy: -121.437199 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -140.687700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.687700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.687700 (E_RNA) where: Base-Base interactions energy: -59.213 where: short stacking energy: -54.924 Base-Backbone interact. energy: -0.577 local terms energy: -80.897670 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -2.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -154.544416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.544416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.544416 (E_RNA) where: Base-Base interactions energy: -75.637 where: short stacking energy: -48.020 Base-Backbone interact. energy: -0.426 local terms energy: -78.481116 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -5.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -124.160681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.160681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.160681 (E_RNA) where: Base-Base interactions energy: -38.831 where: short stacking energy: -28.732 Base-Backbone interact. energy: -0.352 local terms energy: -84.978142 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: 1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -454.528061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.528061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.528061 (E_RNA) where: Base-Base interactions energy: -318.503 where: short stacking energy: -132.162 Base-Backbone interact. energy: -0.187 local terms energy: -135.838496 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -31.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -456.429485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.429485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.429485 (E_RNA) where: Base-Base interactions energy: -305.047 where: short stacking energy: -144.968 Base-Backbone interact. energy: -0.027 local terms energy: -151.354632 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -447.746592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.746592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.746592 (E_RNA) where: Base-Base interactions energy: -305.455 where: short stacking energy: -145.974 Base-Backbone interact. energy: -0.053 local terms energy: -142.238659 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -412.650950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.650950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.650950 (E_RNA) where: Base-Base interactions energy: -277.865 where: short stacking energy: -129.684 Base-Backbone interact. energy: -0.367 local terms energy: -134.418727 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -372.328296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.328296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.328296 (E_RNA) where: Base-Base interactions energy: -253.332 where: short stacking energy: -96.076 Base-Backbone interact. energy: 0.381 local terms energy: -119.378153 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -379.680630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.680630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.680630 (E_RNA) where: Base-Base interactions energy: -255.762 where: short stacking energy: -116.595 Base-Backbone interact. energy: -0.162 local terms energy: -123.756485 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -326.561992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.561992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.561992 (E_RNA) where: Base-Base interactions energy: -215.082 where: short stacking energy: -101.731 Base-Backbone interact. energy: 0.796 local terms energy: -112.276732 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -25.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -159.782415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.782415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.782415 (E_RNA) where: Base-Base interactions energy: -66.021 where: short stacking energy: -53.365 Base-Backbone interact. energy: 0.150 local terms energy: -93.911746 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -8.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -140.048799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.048799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.048799 (E_RNA) where: Base-Base interactions energy: -63.794 where: short stacking energy: -44.492 Base-Backbone interact. energy: -0.135 local terms energy: -76.120224 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: 3.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -129.873142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.873142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.873142 (E_RNA) where: Base-Base interactions energy: -53.936 where: short stacking energy: -29.658 Base-Backbone interact. energy: 2.454 local terms energy: -78.391235 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: 6.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -462.174896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.174896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.174896 (E_RNA) where: Base-Base interactions energy: -316.142 where: short stacking energy: -130.343 Base-Backbone interact. energy: -0.445 local terms energy: -145.588341 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -459.063918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.063918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.063918 (E_RNA) where: Base-Base interactions energy: -311.373 where: short stacking energy: -148.764 Base-Backbone interact. energy: -0.017 local terms energy: -147.674044 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -17.971 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: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -444.625715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.625715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.625715 (E_RNA) where: Base-Base interactions energy: -296.433 where: short stacking energy: -127.946 Base-Backbone interact. energy: -0.247 local terms energy: -147.946012 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -387.815080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.815080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.815080 (E_RNA) where: Base-Base interactions energy: -262.827 where: short stacking energy: -111.363 Base-Backbone interact. energy: -0.214 local terms energy: -124.773419 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -376.947552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.947552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.947552 (E_RNA) where: Base-Base interactions energy: -252.447 where: short stacking energy: -114.485 Base-Backbone interact. energy: -0.818 local terms energy: -123.682777 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -32.073 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: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -364.713043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.713043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.713043 (E_RNA) where: Base-Base interactions energy: -243.473 where: short stacking energy: -110.605 Base-Backbone interact. energy: -0.033 local terms energy: -121.207228 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -33.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -339.129307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.129307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.129307 (E_RNA) where: Base-Base interactions energy: -214.046 where: short stacking energy: -95.065 Base-Backbone interact. energy: -0.955 local terms energy: -124.128285 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -149.982258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.982258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.982258 (E_RNA) where: Base-Base interactions energy: -64.554 where: short stacking energy: -44.570 Base-Backbone interact. energy: 1.007 local terms energy: -86.435545 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -3.886 tors. eta vs tors. theta energy: -9.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -128.595964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.595964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.595964 (E_RNA) where: Base-Base interactions energy: -47.182 where: short stacking energy: -37.428 Base-Backbone interact. energy: -0.423 local terms energy: -80.990650 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: 4.990 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: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -146.469841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.469841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.469841 (E_RNA) where: Base-Base interactions energy: -54.816 where: short stacking energy: -39.010 Base-Backbone interact. energy: 2.198 local terms energy: -93.851867 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -14.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -456.952160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.952160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.952160 (E_RNA) where: Base-Base interactions energy: -310.513 where: short stacking energy: -147.836 Base-Backbone interact. energy: -0.012 local terms energy: -146.426972 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -40.943 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: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -445.020876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.020876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.020876 (E_RNA) where: Base-Base interactions energy: -304.653 where: short stacking energy: -123.039 Base-Backbone interact. energy: -0.857 local terms energy: -139.510313 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -446.151164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.151164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.151164 (E_RNA) where: Base-Base interactions energy: -305.490 where: short stacking energy: -134.367 Base-Backbone interact. energy: -0.106 local terms energy: -140.555085 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -36.933 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: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -394.833035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.833035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.833035 (E_RNA) where: Base-Base interactions energy: -256.839 where: short stacking energy: -114.927 Base-Backbone interact. energy: -0.399 local terms energy: -137.595321 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -397.011586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.011586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.011586 (E_RNA) where: Base-Base interactions energy: -275.054 where: short stacking energy: -133.293 Base-Backbone interact. energy: -0.053 local terms energy: -121.903720 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -346.700731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.700731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.700731 (E_RNA) where: Base-Base interactions energy: -222.225 where: short stacking energy: -97.389 Base-Backbone interact. energy: -0.169 local terms energy: -124.306905 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -23.174 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: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -310.813029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.813029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.813029 (E_RNA) where: Base-Base interactions energy: -196.385 where: short stacking energy: -92.454 Base-Backbone interact. energy: 1.039 local terms energy: -115.466930 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -148.848112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.848112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.848112 (E_RNA) where: Base-Base interactions energy: -58.980 where: short stacking energy: -54.299 Base-Backbone interact. energy: 0.541 local terms energy: -90.408997 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -5.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -153.842469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.842469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.842469 (E_RNA) where: Base-Base interactions energy: -55.394 where: short stacking energy: -39.519 Base-Backbone interact. energy: -0.800 local terms energy: -97.648707 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -1.598 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: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -135.305388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.305388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.305388 (E_RNA) where: Base-Base interactions energy: -58.582 where: short stacking energy: -41.144 Base-Backbone interact. energy: -0.752 local terms energy: -75.971684 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -3.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -461.259137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.259137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.259137 (E_RNA) where: Base-Base interactions energy: -306.464 where: short stacking energy: -149.625 Base-Backbone interact. energy: -0.175 local terms energy: -154.619296 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -453.547591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.547591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.547591 (E_RNA) where: Base-Base interactions energy: -308.715 where: short stacking energy: -130.605 Base-Backbone interact. energy: -0.219 local terms energy: -144.613671 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -437.540372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.540372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.540372 (E_RNA) where: Base-Base interactions energy: -289.674 where: short stacking energy: -127.092 Base-Backbone interact. energy: -0.323 local terms energy: -147.542932 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -399.224279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.224279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.224279 (E_RNA) where: Base-Base interactions energy: -269.892 where: short stacking energy: -123.024 Base-Backbone interact. energy: -0.072 local terms energy: -129.260742 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -30.590 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: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -361.993859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.993859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.993859 (E_RNA) where: Base-Base interactions energy: -255.333 where: short stacking energy: -103.322 Base-Backbone interact. energy: -0.219 local terms energy: -106.441728 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -18.415 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: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -326.256761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.256761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.256761 (E_RNA) where: Base-Base interactions energy: -212.701 where: short stacking energy: -101.382 Base-Backbone interact. energy: -0.184 local terms energy: -113.372420 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -26.004 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: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -329.620218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.620218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.620218 (E_RNA) where: Base-Base interactions energy: -208.512 where: short stacking energy: -97.556 Base-Backbone interact. energy: -0.311 local terms energy: -120.796744 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -28.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -158.815612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.815612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.815612 (E_RNA) where: Base-Base interactions energy: -57.400 where: short stacking energy: -53.350 Base-Backbone interact. energy: -0.188 local terms energy: -101.227761 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -19.486 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: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -159.812304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.812304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.812304 (E_RNA) where: Base-Base interactions energy: -83.383 where: short stacking energy: -45.252 Base-Backbone interact. energy: -0.808 local terms energy: -75.621078 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: 1.660 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: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -133.410491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.410491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.410491 (E_RNA) where: Base-Base interactions energy: -38.897 where: short stacking energy: -33.307 Base-Backbone interact. energy: -0.864 local terms energy: -93.649906 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: 1.103 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: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -454.596619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.596619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.596619 (E_RNA) where: Base-Base interactions energy: -321.139 where: short stacking energy: -132.534 Base-Backbone interact. energy: 4.515 local terms energy: -137.972326 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -454.281842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.281842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.281842 (E_RNA) where: Base-Base interactions energy: -302.401 where: short stacking energy: -142.542 Base-Backbone interact. energy: -1.353 local terms energy: -150.528097 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -440.893766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.893766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.893766 (E_RNA) where: Base-Base interactions energy: -287.471 where: short stacking energy: -134.611 Base-Backbone interact. energy: -0.707 local terms energy: -152.715546 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -407.122347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.122347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.122347 (E_RNA) where: Base-Base interactions energy: -273.679 where: short stacking energy: -129.594 Base-Backbone interact. energy: 0.504 local terms energy: -133.946751 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -34.503 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: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -363.522211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.522211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.522211 (E_RNA) where: Base-Base interactions energy: -249.065 where: short stacking energy: -97.026 Base-Backbone interact. energy: -0.689 local terms energy: -113.768236 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -312.820784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.820784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.820784 (E_RNA) where: Base-Base interactions energy: -198.463 where: short stacking energy: -89.271 Base-Backbone interact. energy: -1.631 local terms energy: -112.726599 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -338.749598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.749598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.749598 (E_RNA) where: Base-Base interactions energy: -211.106 where: short stacking energy: -99.546 Base-Backbone interact. energy: -0.548 local terms energy: -127.095917 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -151.738356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.738356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.738356 (E_RNA) where: Base-Base interactions energy: -49.142 where: short stacking energy: -44.251 Base-Backbone interact. energy: -0.334 local terms energy: -102.262820 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -6.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -179.365573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.365573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.365573 (E_RNA) where: Base-Base interactions energy: -91.445 where: short stacking energy: -55.102 Base-Backbone interact. energy: -0.470 local terms energy: -87.450691 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -5.257 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: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -173.536289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.536289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.536289 (E_RNA) where: Base-Base interactions energy: -93.333 where: short stacking energy: -57.373 Base-Backbone interact. energy: -0.503 local terms energy: -79.700638 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -18.251 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: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -463.017878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.017878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.017878 (E_RNA) where: Base-Base interactions energy: -320.693 where: short stacking energy: -137.671 Base-Backbone interact. energy: -1.166 local terms energy: -141.158244 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -37.478 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: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -447.956911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.956911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.956911 (E_RNA) where: Base-Base interactions energy: -305.623 where: short stacking energy: -139.353 Base-Backbone interact. energy: 2.239 local terms energy: -144.572810 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -453.734963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.734963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.734963 (E_RNA) where: Base-Base interactions energy: -304.851 where: short stacking energy: -141.822 Base-Backbone interact. energy: -0.891 local terms energy: -147.993208 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -413.500296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.500296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.500296 (E_RNA) where: Base-Base interactions energy: -284.708 where: short stacking energy: -130.656 Base-Backbone interact. energy: -0.302 local terms energy: -128.489852 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -379.907005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.907005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.907005 (E_RNA) where: Base-Base interactions energy: -259.363 where: short stacking energy: -113.548 Base-Backbone interact. energy: 0.468 local terms energy: -121.011634 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -29.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -323.904221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.904221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.904221 (E_RNA) where: Base-Base interactions energy: -218.472 where: short stacking energy: -95.062 Base-Backbone interact. energy: -0.279 local terms energy: -105.152862 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -17.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -274.535280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.535280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.535280 (E_RNA) where: Base-Base interactions energy: -172.454 where: short stacking energy: -79.772 Base-Backbone interact. energy: -0.599 local terms energy: -101.482015 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -16.919 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: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -187.931430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.931430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.931430 (E_RNA) where: Base-Base interactions energy: -91.311 where: short stacking energy: -54.018 Base-Backbone interact. energy: -0.569 local terms energy: -96.051288 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -6.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -143.676942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.676942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.676942 (E_RNA) where: Base-Base interactions energy: -55.777 where: short stacking energy: -52.195 Base-Backbone interact. energy: -1.260 local terms energy: -86.639489 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -187.379897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.379897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.379897 (E_RNA) where: Base-Base interactions energy: -105.547 where: short stacking energy: -58.928 Base-Backbone interact. energy: 0.561 local terms energy: -82.394350 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -4.552 tors. eta vs tors. theta energy: -5.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -470.039712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.039712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.039712 (E_RNA) where: Base-Base interactions energy: -322.542 where: short stacking energy: -143.335 Base-Backbone interact. energy: -2.151 local terms energy: -145.346428 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -449.942631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.942631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.942631 (E_RNA) where: Base-Base interactions energy: -301.554 where: short stacking energy: -143.554 Base-Backbone interact. energy: -0.029 local terms energy: -148.359339 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -443.939949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.939949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.939949 (E_RNA) where: Base-Base interactions energy: -298.566 where: short stacking energy: -136.236 Base-Backbone interact. energy: -0.084 local terms energy: -145.289827 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -43.730 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: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -405.684175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.684175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.684175 (E_RNA) where: Base-Base interactions energy: -267.450 where: short stacking energy: -104.462 Base-Backbone interact. energy: -0.704 local terms energy: -137.529739 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -378.639886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.639886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.639886 (E_RNA) where: Base-Base interactions energy: -266.302 where: short stacking energy: -106.829 Base-Backbone interact. energy: -0.231 local terms energy: -112.106809 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -22.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -323.109918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.109918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.109918 (E_RNA) where: Base-Base interactions energy: -199.445 where: short stacking energy: -80.542 Base-Backbone interact. energy: -0.204 local terms energy: -123.460968 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -247.831960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.831960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.831960 (E_RNA) where: Base-Base interactions energy: -150.149 where: short stacking energy: -62.641 Base-Backbone interact. energy: 0.999 local terms energy: -98.681608 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -10.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -167.367641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.367641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.367641 (E_RNA) where: Base-Base interactions energy: -80.868 where: short stacking energy: -60.492 Base-Backbone interact. energy: 0.508 local terms energy: -87.007202 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -3.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -141.466468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.466468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.466468 (E_RNA) where: Base-Base interactions energy: -47.826 where: short stacking energy: -46.779 Base-Backbone interact. energy: -0.125 local terms energy: -93.514798 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: 1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -121.461459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.461459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.461459 (E_RNA) where: Base-Base interactions energy: -50.574 where: short stacking energy: -41.321 Base-Backbone interact. energy: 0.229 local terms energy: -71.116518 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: 5.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -456.134635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.134635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.134635 (E_RNA) where: Base-Base interactions energy: -314.921 where: short stacking energy: -137.949 Base-Backbone interact. energy: -0.621 local terms energy: -140.593398 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -34.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -450.970108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.970108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.970108 (E_RNA) where: Base-Base interactions energy: -308.898 where: short stacking energy: -144.231 Base-Backbone interact. energy: -0.048 local terms energy: -142.024172 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -448.938973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.938973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.938973 (E_RNA) where: Base-Base interactions energy: -300.831 where: short stacking energy: -139.393 Base-Backbone interact. energy: -0.070 local terms energy: -148.037768 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -371.534187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.534187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.534187 (E_RNA) where: Base-Base interactions energy: -247.260 where: short stacking energy: -112.087 Base-Backbone interact. energy: -0.464 local terms energy: -123.811023 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -399.613385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.613385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.613385 (E_RNA) where: Base-Base interactions energy: -274.201 where: short stacking energy: -128.786 Base-Backbone interact. energy: -0.970 local terms energy: -124.442688 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -255.244112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.244112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.244112 (E_RNA) where: Base-Base interactions energy: -153.212 where: short stacking energy: -83.409 Base-Backbone interact. energy: -0.391 local terms energy: -101.641496 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -15.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -300.755529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.755529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.755529 (E_RNA) where: Base-Base interactions energy: -188.686 where: short stacking energy: -85.320 Base-Backbone interact. energy: -0.577 local terms energy: -111.492523 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -19.324 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: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -161.918919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.918919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.918919 (E_RNA) where: Base-Base interactions energy: -60.900 where: short stacking energy: -47.447 Base-Backbone interact. energy: 0.024 local terms energy: -101.042554 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -11.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -145.336495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.336495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.336495 (E_RNA) where: Base-Base interactions energy: -71.392 where: short stacking energy: -45.735 Base-Backbone interact. energy: -0.218 local terms energy: -73.727003 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -6.165 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: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -127.941504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.941504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.941504 (E_RNA) where: Base-Base interactions energy: -52.952 where: short stacking energy: -41.101 Base-Backbone interact. energy: -0.898 local terms energy: -74.091152 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: 2.343 tors. eta vs tors. theta energy: -1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -455.959535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.959535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.959535 (E_RNA) where: Base-Base interactions energy: -320.846 where: short stacking energy: -147.721 Base-Backbone interact. energy: -0.651 local terms energy: -134.463069 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -454.873770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.873770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.873770 (E_RNA) where: Base-Base interactions energy: -317.724 where: short stacking energy: -131.140 Base-Backbone interact. energy: 0.697 local terms energy: -137.846732 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -37.440 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: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -433.975277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.975277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.975277 (E_RNA) where: Base-Base interactions energy: -285.227 where: short stacking energy: -127.815 Base-Backbone interact. energy: -0.067 local terms energy: -148.682040 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -357.946705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.946705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.946705 (E_RNA) where: Base-Base interactions energy: -249.942 where: short stacking energy: -111.750 Base-Backbone interact. energy: -0.370 local terms energy: -107.635208 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -22.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -385.589363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.589363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.589363 (E_RNA) where: Base-Base interactions energy: -254.427 where: short stacking energy: -111.899 Base-Backbone interact. energy: -1.248 local terms energy: -129.914810 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -261.708652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.708652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.708652 (E_RNA) where: Base-Base interactions energy: -155.300 where: short stacking energy: -87.626 Base-Backbone interact. energy: -0.223 local terms energy: -106.186080 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -18.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -303.787154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.787154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.787154 (E_RNA) where: Base-Base interactions energy: -188.752 where: short stacking energy: -81.406 Base-Backbone interact. energy: -0.071 local terms energy: -114.963506 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -149.294206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.294206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.294206 (E_RNA) where: Base-Base interactions energy: -54.320 where: short stacking energy: -39.182 Base-Backbone interact. energy: 1.502 local terms energy: -96.476170 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: 0.130 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: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -133.777519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.777519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.777519 (E_RNA) where: Base-Base interactions energy: -63.953 where: short stacking energy: -45.989 Base-Backbone interact. energy: -1.340 local terms energy: -68.484495 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: 0.854 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: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -146.736509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.736509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.736509 (E_RNA) where: Base-Base interactions energy: -65.546 where: short stacking energy: -25.466 Base-Backbone interact. energy: -0.480 local terms energy: -80.710599 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: 1.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -477.947358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.947358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.947358 (E_RNA) where: Base-Base interactions energy: -319.125 where: short stacking energy: -147.869 Base-Backbone interact. energy: -0.487 local terms energy: -158.335869 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -26.271 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: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -451.454256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.454256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.454256 (E_RNA) where: Base-Base interactions energy: -301.960 where: short stacking energy: -143.042 Base-Backbone interact. energy: -0.014 local terms energy: -149.479929 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -45.752 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: 131 Temperature: 1.000000 Total energy: -465.572687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.572687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.572687 (E_RNA) where: Base-Base interactions energy: -337.009 where: short stacking energy: -145.660 Base-Backbone interact. energy: -0.704 local terms energy: -127.859257 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -32.850 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: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -398.978992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.978992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.978992 (E_RNA) where: Base-Base interactions energy: -268.440 where: short stacking energy: -123.090 Base-Backbone interact. energy: 0.949 local terms energy: -131.487365 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -32.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -371.542290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.542290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.542290 (E_RNA) where: Base-Base interactions energy: -263.170 where: short stacking energy: -110.489 Base-Backbone interact. energy: 1.813 local terms energy: -110.185281 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -20.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -330.683319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.683319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.683319 (E_RNA) where: Base-Base interactions energy: -222.018 where: short stacking energy: -106.252 Base-Backbone interact. energy: 1.212 local terms energy: -109.877488 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -25.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -244.612362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.612362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.612362 (E_RNA) where: Base-Base interactions energy: -153.895 where: short stacking energy: -87.576 Base-Backbone interact. energy: 3.315 local terms energy: -94.032819 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -10.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -185.632715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.632715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.632715 (E_RNA) where: Base-Base interactions energy: -89.263 where: short stacking energy: -49.047 Base-Backbone interact. energy: -0.235 local terms energy: -96.134972 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -5.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -140.645919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.645919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.645919 (E_RNA) where: Base-Base interactions energy: -59.963 where: short stacking energy: -50.853 Base-Backbone interact. energy: -0.483 local terms energy: -80.200518 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -6.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -148.876563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.876563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.876563 (E_RNA) where: Base-Base interactions energy: -62.133 where: short stacking energy: -37.543 Base-Backbone interact. energy: -0.666 local terms energy: -86.077860 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: 1.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -464.860323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.860323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.860323 (E_RNA) where: Base-Base interactions energy: -311.605 where: short stacking energy: -144.926 Base-Backbone interact. energy: -0.006 local terms energy: -153.248744 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -455.370443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.370443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.370443 (E_RNA) where: Base-Base interactions energy: -298.631 where: short stacking energy: -139.839 Base-Backbone interact. energy: -0.319 local terms energy: -156.421196 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -25.426 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: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -464.302392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.302392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.302392 (E_RNA) where: Base-Base interactions energy: -338.012 where: short stacking energy: -129.648 Base-Backbone interact. energy: -1.803 local terms energy: -124.487175 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -403.428014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.428014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.428014 (E_RNA) where: Base-Base interactions energy: -265.857 where: short stacking energy: -120.651 Base-Backbone interact. energy: -0.072 local terms energy: -137.498399 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -31.328 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: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -364.750042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.750042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.750042 (E_RNA) where: Base-Base interactions energy: -242.046 where: short stacking energy: -108.782 Base-Backbone interact. energy: -0.250 local terms energy: -122.453560 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -338.717624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.717624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.717624 (E_RNA) where: Base-Base interactions energy: -214.000 where: short stacking energy: -104.176 Base-Backbone interact. energy: 0.420 local terms energy: -125.137578 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -27.884 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: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -233.143951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.143951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.143951 (E_RNA) where: Base-Base interactions energy: -122.833 where: short stacking energy: -61.909 Base-Backbone interact. energy: -0.618 local terms energy: -109.692848 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -8.971 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: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -184.125719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.125719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.125719 (E_RNA) where: Base-Base interactions energy: -97.948 where: short stacking energy: -57.446 Base-Backbone interact. energy: -0.567 local terms energy: -85.610629 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: 3.146 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: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -136.762380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.762380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.762380 (E_RNA) where: Base-Base interactions energy: -74.553 where: short stacking energy: -40.735 Base-Backbone interact. energy: -0.492 local terms energy: -61.717513 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: 5.834 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: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -127.888878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.888878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.888878 (E_RNA) where: Base-Base interactions energy: -37.990 where: short stacking energy: -32.731 Base-Backbone interact. energy: 2.620 local terms energy: -92.518211 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -3.199 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: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -462.693033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.693033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.693033 (E_RNA) where: Base-Base interactions energy: -309.819 where: short stacking energy: -147.543 Base-Backbone interact. energy: -0.013 local terms energy: -152.861862 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -461.040581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.040581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.040581 (E_RNA) where: Base-Base interactions energy: -312.625 where: short stacking energy: -130.286 Base-Backbone interact. energy: -0.841 local terms energy: -147.574440 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -31.880 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: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -458.431432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.431432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.431432 (E_RNA) where: Base-Base interactions energy: -302.618 where: short stacking energy: -133.843 Base-Backbone interact. energy: -0.061 local terms energy: -155.752406 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -48.021 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: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -402.256277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.256277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.256277 (E_RNA) where: Base-Base interactions energy: -276.886 where: short stacking energy: -118.356 Base-Backbone interact. energy: 0.454 local terms energy: -125.824711 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -361.799111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.799111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.799111 (E_RNA) where: Base-Base interactions energy: -243.737 where: short stacking energy: -95.130 Base-Backbone interact. energy: -0.325 local terms energy: -117.737658 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -19.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -341.010367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.010367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.010367 (E_RNA) where: Base-Base interactions energy: -209.416 where: short stacking energy: -102.514 Base-Backbone interact. energy: -0.782 local terms energy: -130.811873 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -24.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -232.857111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.857111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.857111 (E_RNA) where: Base-Base interactions energy: -128.162 where: short stacking energy: -76.679 Base-Backbone interact. energy: -0.337 local terms energy: -104.357648 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -16.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -164.731034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.731034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.731034 (E_RNA) where: Base-Base interactions energy: -80.732 where: short stacking energy: -47.564 Base-Backbone interact. energy: -0.373 local terms energy: -83.625706 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -6.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -200.481694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.481694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.481694 (E_RNA) where: Base-Base interactions energy: -96.331 where: short stacking energy: -49.218 Base-Backbone interact. energy: 1.051 local terms energy: -105.201996 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -4.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -126.290273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.290273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.290273 (E_RNA) where: Base-Base interactions energy: -46.078 where: short stacking energy: -41.660 Base-Backbone interact. energy: 0.407 local terms energy: -80.618742 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: 5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -473.791491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.791491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.791491 (E_RNA) where: Base-Base interactions energy: -326.946 where: short stacking energy: -135.556 Base-Backbone interact. energy: -2.283 local terms energy: -144.562105 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -34.635 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: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -450.463461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.463461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.463461 (E_RNA) where: Base-Base interactions energy: -298.344 where: short stacking energy: -140.347 Base-Backbone interact. energy: -0.058 local terms energy: -152.061572 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -434.991352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.991352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.991352 (E_RNA) where: Base-Base interactions energy: -295.875 where: short stacking energy: -131.901 Base-Backbone interact. energy: 0.378 local terms energy: -139.494789 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -395.266555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.266555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.266555 (E_RNA) where: Base-Base interactions energy: -271.205 where: short stacking energy: -116.680 Base-Backbone interact. energy: -0.414 local terms energy: -123.647228 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -28.412 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: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -373.193249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.193249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.193249 (E_RNA) where: Base-Base interactions energy: -257.828 where: short stacking energy: -101.146 Base-Backbone interact. energy: -0.185 local terms energy: -115.180226 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -29.106 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: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -366.768432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.768432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.768432 (E_RNA) where: Base-Base interactions energy: -253.307 where: short stacking energy: -103.648 Base-Backbone interact. energy: -1.139 local terms energy: -112.322356 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -204.295177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.295177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.295177 (E_RNA) where: Base-Base interactions energy: -113.432 where: short stacking energy: -58.493 Base-Backbone interact. energy: -0.139 local terms energy: -90.723821 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -4.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -204.077029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.077029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.077029 (E_RNA) where: Base-Base interactions energy: -108.858 where: short stacking energy: -49.663 Base-Backbone interact. energy: -1.017 local terms energy: -94.202319 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -7.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -199.739809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.739809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.739809 (E_RNA) where: Base-Base interactions energy: -108.479 where: short stacking energy: -51.123 Base-Backbone interact. energy: -0.019 local terms energy: -91.242060 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -6.430 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: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -136.446999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.446999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.446999 (E_RNA) where: Base-Base interactions energy: -75.887 where: short stacking energy: -43.282 Base-Backbone interact. energy: -1.128 local terms energy: -59.431864 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: -3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -476.778990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.778990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.778990 (E_RNA) where: Base-Base interactions energy: -333.123 where: short stacking energy: -128.061 Base-Backbone interact. energy: -0.595 local terms energy: -143.060409 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -32.639 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: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -445.985785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.985785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.985785 (E_RNA) where: Base-Base interactions energy: -298.180 where: short stacking energy: -133.422 Base-Backbone interact. energy: -0.537 local terms energy: -147.268945 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -438.832886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.832886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.832886 (E_RNA) where: Base-Base interactions energy: -297.933 where: short stacking energy: -133.214 Base-Backbone interact. energy: -0.392 local terms energy: -140.508703 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -392.140327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.140327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.140327 (E_RNA) where: Base-Base interactions energy: -258.136 where: short stacking energy: -112.180 Base-Backbone interact. energy: -0.067 local terms energy: -133.937392 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -32.516 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: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -392.848271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.848271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.848271 (E_RNA) where: Base-Base interactions energy: -264.978 where: short stacking energy: -111.408 Base-Backbone interact. energy: -0.803 local terms energy: -127.067115 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -370.081063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.081063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.081063 (E_RNA) where: Base-Base interactions energy: -249.775 where: short stacking energy: -101.656 Base-Backbone interact. energy: -0.460 local terms energy: -119.845700 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -24.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -199.486992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.486992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.486992 (E_RNA) where: Base-Base interactions energy: -106.038 where: short stacking energy: -52.501 Base-Backbone interact. energy: 0.549 local terms energy: -93.997459 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -6.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -187.836290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.836290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.836290 (E_RNA) where: Base-Base interactions energy: -97.463 where: short stacking energy: -49.754 Base-Backbone interact. energy: 1.999 local terms energy: -92.371816 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -3.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -197.626777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.626777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.626777 (E_RNA) where: Base-Base interactions energy: -98.548 where: short stacking energy: -58.242 Base-Backbone interact. energy: -0.439 local terms energy: -98.639477 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -11.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -130.096924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.096924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.096924 (E_RNA) where: Base-Base interactions energy: -54.952 where: short stacking energy: -36.980 Base-Backbone interact. energy: -0.008 local terms energy: -75.136309 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: 6.383 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: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -468.621325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.621325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.621325 (E_RNA) where: Base-Base interactions energy: -332.690 where: short stacking energy: -135.669 Base-Backbone interact. energy: -0.743 local terms energy: -135.188771 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -37.749 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: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -448.146190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.146190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.146190 (E_RNA) where: Base-Base interactions energy: -293.109 where: short stacking energy: -138.361 Base-Backbone interact. energy: -0.102 local terms energy: -154.935753 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -44.213 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: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -430.628795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.628795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.628795 (E_RNA) where: Base-Base interactions energy: -293.041 where: short stacking energy: -127.310 Base-Backbone interact. energy: -1.716 local terms energy: -135.872040 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -36.678 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: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -393.941559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.941559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.941559 (E_RNA) where: Base-Base interactions energy: -269.406 where: short stacking energy: -109.039 Base-Backbone interact. energy: -1.045 local terms energy: -123.490748 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -28.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -369.695927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.695927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.695927 (E_RNA) where: Base-Base interactions energy: -259.782 where: short stacking energy: -103.287 Base-Backbone interact. energy: 0.292 local terms energy: -110.205955 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -14.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -374.764498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.764498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.764498 (E_RNA) where: Base-Base interactions energy: -249.246 where: short stacking energy: -118.715 Base-Backbone interact. energy: -2.746 local terms energy: -122.772324 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -179.503916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.503916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.503916 (E_RNA) where: Base-Base interactions energy: -97.663 where: short stacking energy: -55.273 Base-Backbone interact. energy: -0.561 local terms energy: -81.279410 where: bonds (distance) C4'-P energy: -11.638 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -10.667 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: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -189.323585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.323585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.323585 (E_RNA) where: Base-Base interactions energy: -107.263 where: short stacking energy: -63.678 Base-Backbone interact. energy: -0.568 local terms energy: -81.492636 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -3.361 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: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -179.326069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.326069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.326069 (E_RNA) where: Base-Base interactions energy: -77.843 where: short stacking energy: -45.269 Base-Backbone interact. energy: 0.327 local terms energy: -101.810113 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -3.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -127.478409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.478409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.478409 (E_RNA) where: Base-Base interactions energy: -42.994 where: short stacking energy: -38.201 Base-Backbone interact. energy: -0.339 local terms energy: -84.145186 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -3.002 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: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -463.614789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.614789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.614789 (E_RNA) where: Base-Base interactions energy: -326.470 where: short stacking energy: -131.971 Base-Backbone interact. energy: 0.796 local terms energy: -137.940923 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -442.988451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.988451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.988451 (E_RNA) where: Base-Base interactions energy: -303.485 where: short stacking energy: -138.166 Base-Backbone interact. energy: -0.770 local terms energy: -138.733862 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -432.330371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.330371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.330371 (E_RNA) where: Base-Base interactions energy: -296.212 where: short stacking energy: -130.844 Base-Backbone interact. energy: -0.025 local terms energy: -136.093528 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -385.148743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.148743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.148743 (E_RNA) where: Base-Base interactions energy: -258.383 where: short stacking energy: -113.479 Base-Backbone interact. energy: -0.854 local terms energy: -125.911660 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -384.801927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.801927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.801927 (E_RNA) where: Base-Base interactions energy: -258.234 where: short stacking energy: -119.354 Base-Backbone interact. energy: -0.311 local terms energy: -126.256796 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -15.877 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: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -387.689022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.689022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.689022 (E_RNA) where: Base-Base interactions energy: -254.857 where: short stacking energy: -111.748 Base-Backbone interact. energy: -0.430 local terms energy: -132.402371 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -166.964998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.964998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.964998 (E_RNA) where: Base-Base interactions energy: -60.563 where: short stacking energy: -53.780 Base-Backbone interact. energy: -0.209 local terms energy: -106.193106 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -6.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -154.141019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.141019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.141019 (E_RNA) where: Base-Base interactions energy: -67.873 where: short stacking energy: -59.741 Base-Backbone interact. energy: -0.175 local terms energy: -86.092774 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -15.628 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: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -233.954576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.954576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.954576 (E_RNA) where: Base-Base interactions energy: -135.250 where: short stacking energy: -81.474 Base-Backbone interact. energy: 0.130 local terms energy: -98.834625 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -126.817762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.817762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.817762 (E_RNA) where: Base-Base interactions energy: -54.055 where: short stacking energy: -41.346 Base-Backbone interact. energy: 0.677 local terms energy: -73.439036 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -6.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -467.623602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.623602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.623602 (E_RNA) where: Base-Base interactions energy: -328.621 where: short stacking energy: -131.865 Base-Backbone interact. energy: -0.721 local terms energy: -138.281156 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -32.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -454.546377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.546377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.546377 (E_RNA) where: Base-Base interactions energy: -300.524 where: short stacking energy: -146.269 Base-Backbone interact. energy: -0.727 local terms energy: -153.294536 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -434.312357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.312357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.312357 (E_RNA) where: Base-Base interactions energy: -295.860 where: short stacking energy: -132.065 Base-Backbone interact. energy: -0.077 local terms energy: -138.375542 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -396.316619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.316619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.316619 (E_RNA) where: Base-Base interactions energy: -268.082 where: short stacking energy: -120.121 Base-Backbone interact. energy: -0.085 local terms energy: -128.149512 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -17.574 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: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -367.511936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.511936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.511936 (E_RNA) where: Base-Base interactions energy: -249.372 where: short stacking energy: -115.333 Base-Backbone interact. energy: -0.178 local terms energy: -117.962146 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -27.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -370.987765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.987765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.987765 (E_RNA) where: Base-Base interactions energy: -247.181 where: short stacking energy: -103.911 Base-Backbone interact. energy: -1.365 local terms energy: -122.442353 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -27.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -155.138069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.138069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.138069 (E_RNA) where: Base-Base interactions energy: -60.949 where: short stacking energy: -47.342 Base-Backbone interact. energy: -0.559 local terms energy: -93.630318 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -1.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -146.511273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.511273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.511273 (E_RNA) where: Base-Base interactions energy: -59.690 where: short stacking energy: -45.158 Base-Backbone interact. energy: -0.552 local terms energy: -86.269790 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -3.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -229.925209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.925209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.925209 (E_RNA) where: Base-Base interactions energy: -130.071 where: short stacking energy: -72.209 Base-Backbone interact. energy: -0.349 local terms energy: -99.504348 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -12.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -162.755815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.755815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.755815 (E_RNA) where: Base-Base interactions energy: -78.063 where: short stacking energy: -45.917 Base-Backbone interact. energy: 5.404 local terms energy: -90.097350 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: 5.962 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: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -463.803035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.803035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.803035 (E_RNA) where: Base-Base interactions energy: -324.446 where: short stacking energy: -128.024 Base-Backbone interact. energy: -0.385 local terms energy: -138.971676 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -30.030 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: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -447.013017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.013017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.013017 (E_RNA) where: Base-Base interactions energy: -302.149 where: short stacking energy: -139.689 Base-Backbone interact. energy: 0.389 local terms energy: -145.252841 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -443.385930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.385930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.385930 (E_RNA) where: Base-Base interactions energy: -300.786 where: short stacking energy: -135.895 Base-Backbone interact. energy: -0.747 local terms energy: -141.853147 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -40.894 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: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -403.695135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.695135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.695135 (E_RNA) where: Base-Base interactions energy: -271.378 where: short stacking energy: -114.053 Base-Backbone interact. energy: -0.736 local terms energy: -131.580216 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -33.374 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: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -384.607141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.607141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.607141 (E_RNA) where: Base-Base interactions energy: -260.333 where: short stacking energy: -115.892 Base-Backbone interact. energy: -0.836 local terms energy: -123.438529 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -376.873484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.873484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.873484 (E_RNA) where: Base-Base interactions energy: -262.250 where: short stacking energy: -111.471 Base-Backbone interact. energy: -0.313 local terms energy: -114.309977 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -11.366 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -150.546598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.546598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.546598 (E_RNA) where: Base-Base interactions energy: -60.429 where: short stacking energy: -60.429 Base-Backbone interact. energy: -0.388 local terms energy: -89.729836 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -6.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -241.642548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.642548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.642548 (E_RNA) where: Base-Base interactions energy: -152.320 where: short stacking energy: -78.795 Base-Backbone interact. energy: -0.196 local terms energy: -89.126715 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -18.652 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: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -147.113504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.113504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.113504 (E_RNA) where: Base-Base interactions energy: -59.128 where: short stacking energy: -39.681 Base-Backbone interact. energy: 3.278 local terms energy: -91.264127 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -6.584 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: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -137.900591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.900591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.900591 (E_RNA) where: Base-Base interactions energy: -57.447 where: short stacking energy: -36.489 Base-Backbone interact. energy: -0.382 local terms energy: -80.071595 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: 2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -456.863278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.863278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.863278 (E_RNA) where: Base-Base interactions energy: -301.694 where: short stacking energy: -142.740 Base-Backbone interact. energy: -0.007 local terms energy: -155.162422 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -43.090 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: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -456.099716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.099716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.099716 (E_RNA) where: Base-Base interactions energy: -315.844 where: short stacking energy: -126.638 Base-Backbone interact. energy: 0.040 local terms energy: -140.296345 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -34.793 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: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -442.530106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.530106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.530106 (E_RNA) where: Base-Base interactions energy: -294.121 where: short stacking energy: -135.496 Base-Backbone interact. energy: 0.345 local terms energy: -148.753833 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -40.178 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: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -390.431391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.431391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.431391 (E_RNA) where: Base-Base interactions energy: -267.723 where: short stacking energy: -117.069 Base-Backbone interact. energy: -0.846 local terms energy: -121.862246 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -24.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -394.916822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.916822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.916822 (E_RNA) where: Base-Base interactions energy: -268.503 where: short stacking energy: -113.555 Base-Backbone interact. energy: -0.662 local terms energy: -125.751793 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -28.575 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: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -342.228078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.228078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.228078 (E_RNA) where: Base-Base interactions energy: -226.493 where: short stacking energy: -102.474 Base-Backbone interact. energy: -0.437 local terms energy: -115.297950 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -28.450 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: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -280.236405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.236405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.236405 (E_RNA) where: Base-Base interactions energy: -178.776 where: short stacking energy: -86.419 Base-Backbone interact. energy: 0.725 local terms energy: -102.185320 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -14.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -146.427150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.427150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.427150 (E_RNA) where: Base-Base interactions energy: -68.391 where: short stacking energy: -41.309 Base-Backbone interact. energy: -0.939 local terms energy: -77.096468 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: 6.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -159.771821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.771821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.771821 (E_RNA) where: Base-Base interactions energy: -83.480 where: short stacking energy: -59.089 Base-Backbone interact. energy: -0.159 local terms energy: -76.133091 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -10.543 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -129.645444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.645444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.645444 (E_RNA) where: Base-Base interactions energy: -58.832 where: short stacking energy: -41.397 Base-Backbone interact. energy: -0.228 local terms energy: -70.584691 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: 3.794 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: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -459.713709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.713709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.713709 (E_RNA) where: Base-Base interactions energy: -311.641 where: short stacking energy: -143.356 Base-Backbone interact. energy: -0.048 local terms energy: -148.024849 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -448.688921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.688921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.688921 (E_RNA) where: Base-Base interactions energy: -308.107 where: short stacking energy: -145.231 Base-Backbone interact. energy: -0.038 local terms energy: -140.544210 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -43.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -456.975630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.975630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.975630 (E_RNA) where: Base-Base interactions energy: -312.033 where: short stacking energy: -130.478 Base-Backbone interact. energy: -2.248 local terms energy: -142.694815 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -402.628587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.628587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.628587 (E_RNA) where: Base-Base interactions energy: -275.358 where: short stacking energy: -117.618 Base-Backbone interact. energy: -0.483 local terms energy: -126.786830 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -19.436 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: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -364.614402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.614402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.614402 (E_RNA) where: Base-Base interactions energy: -247.692 where: short stacking energy: -101.104 Base-Backbone interact. energy: -0.029 local terms energy: -116.893575 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -26.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -320.329645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.329645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.329645 (E_RNA) where: Base-Base interactions energy: -211.128 where: short stacking energy: -94.536 Base-Backbone interact. energy: -0.437 local terms energy: -108.764473 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -17.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -336.991481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.991481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.991481 (E_RNA) where: Base-Base interactions energy: -220.165 where: short stacking energy: -95.604 Base-Backbone interact. energy: -0.099 local terms energy: -116.726905 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -20.166 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: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -156.774215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.774215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.774215 (E_RNA) where: Base-Base interactions energy: -73.442 where: short stacking energy: -50.935 Base-Backbone interact. energy: -0.057 local terms energy: -83.275054 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -1.714 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: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -139.904107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.904107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.904107 (E_RNA) where: Base-Base interactions energy: -55.250 where: short stacking energy: -44.054 Base-Backbone interact. energy: -1.282 local terms energy: -83.372268 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: 1.504 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: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -126.061681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.061681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.061681 (E_RNA) where: Base-Base interactions energy: -46.252 where: short stacking energy: -35.108 Base-Backbone interact. energy: -0.333 local terms energy: -79.476628 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -451.304878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.304878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.304878 (E_RNA) where: Base-Base interactions energy: -299.916 where: short stacking energy: -137.458 Base-Backbone interact. energy: -0.068 local terms energy: -151.320153 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -436.897946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.897946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.897946 (E_RNA) where: Base-Base interactions energy: -290.832 where: short stacking energy: -146.676 Base-Backbone interact. energy: -0.064 local terms energy: -146.001737 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -447.863578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.863578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.863578 (E_RNA) where: Base-Base interactions energy: -314.778 where: short stacking energy: -125.041 Base-Backbone interact. energy: 0.598 local terms energy: -133.682878 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -30.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -432.555497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.555497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.555497 (E_RNA) where: Base-Base interactions energy: -299.137 where: short stacking energy: -132.302 Base-Backbone interact. energy: -0.643 local terms energy: -132.775182 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -332.007347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.007347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.007347 (E_RNA) where: Base-Base interactions energy: -217.821 where: short stacking energy: -96.228 Base-Backbone interact. energy: -0.810 local terms energy: -113.376500 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -19.877 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: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -381.609295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.609295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.609295 (E_RNA) where: Base-Base interactions energy: -258.086 where: short stacking energy: -122.205 Base-Backbone interact. energy: -0.616 local terms energy: -122.907387 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -374.382748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.382748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.382748 (E_RNA) where: Base-Base interactions energy: -259.627 where: short stacking energy: -117.631 Base-Backbone interact. energy: 1.965 local terms energy: -116.721298 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -17.451 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: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -170.887051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.887051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.887051 (E_RNA) where: Base-Base interactions energy: -94.801 where: short stacking energy: -47.818 Base-Backbone interact. energy: 0.283 local terms energy: -76.369507 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: 4.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -139.279608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.279608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.279608 (E_RNA) where: Base-Base interactions energy: -58.694 where: short stacking energy: -48.623 Base-Backbone interact. energy: 1.213 local terms energy: -81.799174 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -3.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -130.484973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.484973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.484973 (E_RNA) where: Base-Base interactions energy: -52.015 where: short stacking energy: -39.242 Base-Backbone interact. energy: -0.425 local terms energy: -78.044126 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: 1.185 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: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -467.722717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.722717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.722717 (E_RNA) where: Base-Base interactions energy: -307.498 where: short stacking energy: -141.806 Base-Backbone interact. energy: -0.001 local terms energy: -160.223663 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -471.250712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.250712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.250712 (E_RNA) where: Base-Base interactions energy: -330.066 where: short stacking energy: -137.180 Base-Backbone interact. energy: -1.845 local terms energy: -139.340368 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -442.455365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.455365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.455365 (E_RNA) where: Base-Base interactions energy: -295.007 where: short stacking energy: -144.967 Base-Backbone interact. energy: -0.014 local terms energy: -147.434443 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -45.689 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: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -412.357448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.357448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.357448 (E_RNA) where: Base-Base interactions energy: -278.562 where: short stacking energy: -118.744 Base-Backbone interact. energy: -0.609 local terms energy: -133.186171 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -357.927383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.927383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.927383 (E_RNA) where: Base-Base interactions energy: -236.497 where: short stacking energy: -104.967 Base-Backbone interact. energy: 0.367 local terms energy: -121.797077 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -341.202388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.202388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.202388 (E_RNA) where: Base-Base interactions energy: -228.640 where: short stacking energy: -95.861 Base-Backbone interact. energy: -1.339 local terms energy: -111.223137 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -11.865 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -19.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -390.339190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.339190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.339190 (E_RNA) where: Base-Base interactions energy: -261.118 where: short stacking energy: -113.994 Base-Backbone interact. energy: -0.206 local terms energy: -129.014913 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -185.458756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.458756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.458756 (E_RNA) where: Base-Base interactions energy: -92.424 where: short stacking energy: -51.798 Base-Backbone interact. energy: 0.313 local terms energy: -93.348108 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -9.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -143.774561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.774561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.774561 (E_RNA) where: Base-Base interactions energy: -51.708 where: short stacking energy: -39.372 Base-Backbone interact. energy: -0.463 local terms energy: -91.603775 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -130.395287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.395287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.395287 (E_RNA) where: Base-Base interactions energy: -42.628 where: short stacking energy: -32.601 Base-Backbone interact. energy: -2.792 local terms energy: -84.975287 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: 6.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -471.305209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.305209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.305209 (E_RNA) where: Base-Base interactions energy: -325.006 where: short stacking energy: -135.720 Base-Backbone interact. energy: -0.569 local terms energy: -145.730091 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -31.158 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: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -461.640463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.640463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.640463 (E_RNA) where: Base-Base interactions energy: -310.260 where: short stacking energy: -148.633 Base-Backbone interact. energy: -0.019 local terms energy: -151.361394 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -433.066630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.066630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.066630 (E_RNA) where: Base-Base interactions energy: -297.063 where: short stacking energy: -136.838 Base-Backbone interact. energy: 0.139 local terms energy: -136.142491 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -418.488004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.488004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.488004 (E_RNA) where: Base-Base interactions energy: -290.280 where: short stacking energy: -128.274 Base-Backbone interact. energy: -0.278 local terms energy: -127.930713 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -32.083 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: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -368.514433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.514433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.514433 (E_RNA) where: Base-Base interactions energy: -243.947 where: short stacking energy: -106.969 Base-Backbone interact. energy: 1.055 local terms energy: -125.622123 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -28.451 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: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -347.724443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.724443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.724443 (E_RNA) where: Base-Base interactions energy: -219.272 where: short stacking energy: -103.195 Base-Backbone interact. energy: -0.204 local terms energy: -128.248914 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -367.233534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.233534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.233534 (E_RNA) where: Base-Base interactions energy: -244.622 where: short stacking energy: -105.836 Base-Backbone interact. energy: -0.197 local terms energy: -122.414999 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -140.980030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.980030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.980030 (E_RNA) where: Base-Base interactions energy: -45.882 where: short stacking energy: -39.165 Base-Backbone interact. energy: -0.272 local terms energy: -94.825191 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: 0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -149.815393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.815393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.815393 (E_RNA) where: Base-Base interactions energy: -69.352 where: short stacking energy: -44.479 Base-Backbone interact. energy: -0.743 local terms energy: -79.720368 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -4.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -128.962032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.962032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.962032 (E_RNA) where: Base-Base interactions energy: -42.075 where: short stacking energy: -41.264 Base-Backbone interact. energy: -0.300 local terms energy: -86.586425 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: 3.879 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: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -471.777878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.777878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.777878 (E_RNA) where: Base-Base interactions energy: -330.219 where: short stacking energy: -135.028 Base-Backbone interact. energy: -1.189 local terms energy: -140.370504 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -34.543 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: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -453.277494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.277494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.277494 (E_RNA) where: Base-Base interactions energy: -289.050 where: short stacking energy: -132.573 Base-Backbone interact. energy: -0.091 local terms energy: -164.136641 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -443.048786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.048786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.048786 (E_RNA) where: Base-Base interactions energy: -292.426 where: short stacking energy: -136.860 Base-Backbone interact. energy: 0.308 local terms energy: -150.930663 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -42.145 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: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -415.911467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.911467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.911467 (E_RNA) where: Base-Base interactions energy: -280.823 where: short stacking energy: -125.485 Base-Backbone interact. energy: -0.589 local terms energy: -134.498901 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -33.395 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: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -370.148090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.148090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.148090 (E_RNA) where: Base-Base interactions energy: -237.036 where: short stacking energy: -121.103 Base-Backbone interact. energy: -0.107 local terms energy: -133.004946 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -32.084 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: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -366.158751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.158751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.158751 (E_RNA) where: Base-Base interactions energy: -240.603 where: short stacking energy: -103.760 Base-Backbone interact. energy: 0.128 local terms energy: -125.683746 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -27.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -327.555577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.555577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.555577 (E_RNA) where: Base-Base interactions energy: -202.963 where: short stacking energy: -90.890 Base-Backbone interact. energy: -2.432 local terms energy: -122.161077 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -26.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -140.234261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.234261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.234261 (E_RNA) where: Base-Base interactions energy: -51.381 where: short stacking energy: -46.819 Base-Backbone interact. energy: -0.045 local terms energy: -88.808079 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -155.417911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.417911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.417911 (E_RNA) where: Base-Base interactions energy: -75.186 where: short stacking energy: -42.225 Base-Backbone interact. energy: -1.081 local terms energy: -79.151016 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -8.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -136.673637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.673637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.673637 (E_RNA) where: Base-Base interactions energy: -39.918 where: short stacking energy: -39.340 Base-Backbone interact. energy: 0.361 local terms energy: -97.116676 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -4.127 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: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -478.197951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.197951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.197951 (E_RNA) where: Base-Base interactions energy: -331.703 where: short stacking energy: -133.975 Base-Backbone interact. energy: -1.190 local terms energy: -145.305432 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -444.679574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.679574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.679574 (E_RNA) where: Base-Base interactions energy: -302.075 where: short stacking energy: -142.057 Base-Backbone interact. energy: -0.116 local terms energy: -142.488014 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -443.507297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.507297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.507297 (E_RNA) where: Base-Base interactions energy: -294.169 where: short stacking energy: -134.688 Base-Backbone interact. energy: -0.969 local terms energy: -148.369177 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -412.951311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.951311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.951311 (E_RNA) where: Base-Base interactions energy: -281.255 where: short stacking energy: -132.134 Base-Backbone interact. energy: 0.227 local terms energy: -131.923266 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -389.464693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.464693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.464693 (E_RNA) where: Base-Base interactions energy: -267.663 where: short stacking energy: -116.541 Base-Backbone interact. energy: -1.098 local terms energy: -120.703387 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -360.744770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.744770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.744770 (E_RNA) where: Base-Base interactions energy: -227.782 where: short stacking energy: -126.806 Base-Backbone interact. energy: -0.947 local terms energy: -132.015434 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -30.438 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: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -332.768707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.768707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.768707 (E_RNA) where: Base-Base interactions energy: -227.679 where: short stacking energy: -101.112 Base-Backbone interact. energy: -0.915 local terms energy: -104.175376 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -20.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -142.209138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.209138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.209138 (E_RNA) where: Base-Base interactions energy: -58.790 where: short stacking energy: -53.645 Base-Backbone interact. energy: -0.493 local terms energy: -82.925725 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -140.930405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.930405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.930405 (E_RNA) where: Base-Base interactions energy: -59.564 where: short stacking energy: -54.212 Base-Backbone interact. energy: -0.929 local terms energy: -80.436734 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -8.937 flat angles P-C4'-P energy: -17.683 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: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -134.846823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.846823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.846823 (E_RNA) where: Base-Base interactions energy: -67.245 where: short stacking energy: -57.733 Base-Backbone interact. energy: -0.398 local terms energy: -67.203456 where: bonds (distance) C4'-P energy: -6.258 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -473.725898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.725898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.725898 (E_RNA) where: Base-Base interactions energy: -332.343 where: short stacking energy: -140.641 Base-Backbone interact. energy: -0.259 local terms energy: -141.124037 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -445.988279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.988279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.988279 (E_RNA) where: Base-Base interactions energy: -305.638 where: short stacking energy: -137.557 Base-Backbone interact. energy: -0.097 local terms energy: -140.254007 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -20.786 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: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -444.031323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.031323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.031323 (E_RNA) where: Base-Base interactions energy: -306.044 where: short stacking energy: -138.208 Base-Backbone interact. energy: -0.028 local terms energy: -137.958639 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -39.059 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: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -424.361965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.361965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.361965 (E_RNA) where: Base-Base interactions energy: -292.239 where: short stacking energy: -124.059 Base-Backbone interact. energy: -0.499 local terms energy: -131.623674 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -32.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -388.732440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.732440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.732440 (E_RNA) where: Base-Base interactions energy: -247.950 where: short stacking energy: -112.953 Base-Backbone interact. energy: -1.835 local terms energy: -138.947702 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -367.376556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.376556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.376556 (E_RNA) where: Base-Base interactions energy: -244.607 where: short stacking energy: -116.625 Base-Backbone interact. energy: -1.556 local terms energy: -121.213759 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -30.056 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: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -345.763933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.763933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.763933 (E_RNA) where: Base-Base interactions energy: -235.903 where: short stacking energy: -107.156 Base-Backbone interact. energy: -0.384 local terms energy: -109.477579 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -23.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -151.966871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.966871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.966871 (E_RNA) where: Base-Base interactions energy: -69.827 where: short stacking energy: -69.827 Base-Backbone interact. energy: -0.402 local terms energy: -81.737957 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -9.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -145.625071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.625071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.625071 (E_RNA) where: Base-Base interactions energy: -46.480 where: short stacking energy: -44.763 Base-Backbone interact. energy: -0.152 local terms energy: -98.992677 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -21.153 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: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -130.612465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.612465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.612465 (E_RNA) where: Base-Base interactions energy: -47.644 where: short stacking energy: -48.316 Base-Backbone interact. energy: -0.086 local terms energy: -82.882378 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -5.693 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: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -461.228185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.228185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.228185 (E_RNA) where: Base-Base interactions energy: -324.033 where: short stacking energy: -133.733 Base-Backbone interact. energy: 0.278 local terms energy: -137.472991 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -431.803517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.803517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.803517 (E_RNA) where: Base-Base interactions energy: -289.558 where: short stacking energy: -129.505 Base-Backbone interact. energy: -0.235 local terms energy: -142.010258 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -453.745116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.745116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.745116 (E_RNA) where: Base-Base interactions energy: -307.463 where: short stacking energy: -144.668 Base-Backbone interact. energy: -0.117 local terms energy: -146.164407 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -428.952910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.952910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.952910 (E_RNA) where: Base-Base interactions energy: -294.870 where: short stacking energy: -131.115 Base-Backbone interact. energy: -0.957 local terms energy: -133.125078 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -36.553 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: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -389.839415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.839415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.839415 (E_RNA) where: Base-Base interactions energy: -263.457 where: short stacking energy: -129.119 Base-Backbone interact. energy: -1.006 local terms energy: -125.376835 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -360.565105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.565105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.565105 (E_RNA) where: Base-Base interactions energy: -240.100 where: short stacking energy: -105.433 Base-Backbone interact. energy: -0.528 local terms energy: -119.937123 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -354.550649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.550649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.550649 (E_RNA) where: Base-Base interactions energy: -233.989 where: short stacking energy: -108.963 Base-Backbone interact. energy: -1.783 local terms energy: -118.778213 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -174.151486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.151486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.151486 (E_RNA) where: Base-Base interactions energy: -94.036 where: short stacking energy: -61.696 Base-Backbone interact. energy: -0.925 local terms energy: -79.190751 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -9.976 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: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -148.275747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.275747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.275747 (E_RNA) where: Base-Base interactions energy: -59.063 where: short stacking energy: -59.134 Base-Backbone interact. energy: -0.373 local terms energy: -88.840128 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -10.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -126.360752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.360752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.360752 (E_RNA) where: Base-Base interactions energy: -51.453 where: short stacking energy: -26.142 Base-Backbone interact. energy: -1.359 local terms energy: -73.549305 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: 2.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -465.354209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.354209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.354209 (E_RNA) where: Base-Base interactions energy: -328.132 where: short stacking energy: -142.363 Base-Backbone interact. energy: 0.870 local terms energy: -138.092009 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -32.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -450.565697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.565697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.565697 (E_RNA) where: Base-Base interactions energy: -295.644 where: short stacking energy: -133.684 Base-Backbone interact. energy: -0.172 local terms energy: -154.749908 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -42.387 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: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -439.437070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.437070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.437070 (E_RNA) where: Base-Base interactions energy: -297.416 where: short stacking energy: -134.789 Base-Backbone interact. energy: 0.906 local terms energy: -142.927090 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -436.466589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.466589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.466589 (E_RNA) where: Base-Base interactions energy: -288.370 where: short stacking energy: -129.786 Base-Backbone interact. energy: -1.660 local terms energy: -146.436956 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -38.622 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: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -368.795435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.795435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.795435 (E_RNA) where: Base-Base interactions energy: -257.835 where: short stacking energy: -103.438 Base-Backbone interact. energy: 0.860 local terms energy: -111.820419 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -15.632 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: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -368.210832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.210832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.210832 (E_RNA) where: Base-Base interactions energy: -242.622 where: short stacking energy: -105.577 Base-Backbone interact. energy: -1.598 local terms energy: -123.990877 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -28.083 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: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -348.969433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.969433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.969433 (E_RNA) where: Base-Base interactions energy: -221.252 where: short stacking energy: -101.888 Base-Backbone interact. energy: -1.499 local terms energy: -126.218453 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -23.041 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: 149 Temperature: 1.250000 Total energy: -173.925773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.925773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.925773 (E_RNA) where: Base-Base interactions energy: -80.802 where: short stacking energy: -56.117 Base-Backbone interact. energy: -2.455 local terms energy: -90.668817 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -162.346525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.346525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.346525 (E_RNA) where: Base-Base interactions energy: -79.359 where: short stacking energy: -43.264 Base-Backbone interact. energy: -1.228 local terms energy: -81.759698 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -3.321 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: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -143.378279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.378279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.378279 (E_RNA) where: Base-Base interactions energy: -65.003 where: short stacking energy: -51.527 Base-Backbone interact. energy: -0.277 local terms energy: -78.097630 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -10.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -468.342301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.342301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.342301 (E_RNA) where: Base-Base interactions energy: -329.535 where: short stacking energy: -141.965 Base-Backbone interact. energy: 0.072 local terms energy: -138.879048 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -447.171243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.171243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.171243 (E_RNA) where: Base-Base interactions energy: -300.384 where: short stacking energy: -135.720 Base-Backbone interact. energy: 1.128 local terms energy: -147.914731 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -43.008 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: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -431.079540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.079540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.079540 (E_RNA) where: Base-Base interactions energy: -306.702 where: short stacking energy: -128.798 Base-Backbone interact. energy: 0.884 local terms energy: -125.262050 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -436.175844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.175844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.175844 (E_RNA) where: Base-Base interactions energy: -294.975 where: short stacking energy: -131.231 Base-Backbone interact. energy: -0.159 local terms energy: -141.042058 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -36.309 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: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -380.689839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.689839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.689839 (E_RNA) where: Base-Base interactions energy: -258.424 where: short stacking energy: -105.166 Base-Backbone interact. energy: -0.723 local terms energy: -121.543810 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -359.234030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.234030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.234030 (E_RNA) where: Base-Base interactions energy: -244.532 where: short stacking energy: -105.666 Base-Backbone interact. energy: -1.059 local terms energy: -113.642672 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -16.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -293.873398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.873398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.873398 (E_RNA) where: Base-Base interactions energy: -182.296 where: short stacking energy: -83.071 Base-Backbone interact. energy: -1.126 local terms energy: -110.450845 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -190.083692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.083692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.083692 (E_RNA) where: Base-Base interactions energy: -99.256 where: short stacking energy: -51.982 Base-Backbone interact. energy: -0.825 local terms energy: -90.003035 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -192.485702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.485702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.485702 (E_RNA) where: Base-Base interactions energy: -106.509 where: short stacking energy: -53.515 Base-Backbone interact. energy: -0.111 local terms energy: -85.866157 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -161.184316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.184316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.184316 (E_RNA) where: Base-Base interactions energy: -68.395 where: short stacking energy: -54.932 Base-Backbone interact. energy: -0.243 local terms energy: -92.546456 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -6.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -463.032042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.032042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.032042 (E_RNA) where: Base-Base interactions energy: -324.125 where: short stacking energy: -127.573 Base-Backbone interact. energy: -0.461 local terms energy: -138.446324 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -31.430 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: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -442.612167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.612167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.612167 (E_RNA) where: Base-Base interactions energy: -301.600 where: short stacking energy: -120.212 Base-Backbone interact. energy: -1.151 local terms energy: -139.861158 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -439.252502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.252502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.252502 (E_RNA) where: Base-Base interactions energy: -296.392 where: short stacking energy: -142.354 Base-Backbone interact. energy: -0.003 local terms energy: -142.857169 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -40.398 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: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -430.411473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.411473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.411473 (E_RNA) where: Base-Base interactions energy: -290.130 where: short stacking energy: -135.452 Base-Backbone interact. energy: -0.358 local terms energy: -139.923953 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -374.073654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.073654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.073654 (E_RNA) where: Base-Base interactions energy: -249.356 where: short stacking energy: -110.158 Base-Backbone interact. energy: -0.960 local terms energy: -123.757914 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -25.414 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: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -371.209300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.209300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.209300 (E_RNA) where: Base-Base interactions energy: -253.765 where: short stacking energy: -113.447 Base-Backbone interact. energy: 4.578 local terms energy: -122.022871 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -25.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -309.314076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.314076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.314076 (E_RNA) where: Base-Base interactions energy: -198.439 where: short stacking energy: -92.134 Base-Backbone interact. energy: -0.323 local terms energy: -110.551928 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -16.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -201.150061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.150061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.150061 (E_RNA) where: Base-Base interactions energy: -100.472 where: short stacking energy: -54.841 Base-Backbone interact. energy: -0.452 local terms energy: -100.226006 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -5.151 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: 151 Temperature: 1.300000 Total energy: -184.707602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.707602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.707602 (E_RNA) where: Base-Base interactions energy: -102.428 where: short stacking energy: -62.660 Base-Backbone interact. energy: -0.066 local terms energy: -82.213581 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -9.197 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: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -133.054665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.054665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.054665 (E_RNA) where: Base-Base interactions energy: -57.997 where: short stacking energy: -35.738 Base-Backbone interact. energy: -0.662 local terms energy: -74.395515 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: 5.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -458.366143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.366143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.366143 (E_RNA) where: Base-Base interactions energy: -319.016 where: short stacking energy: -135.248 Base-Backbone interact. energy: -0.183 local terms energy: -139.166979 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -460.557677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.557677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.557677 (E_RNA) where: Base-Base interactions energy: -324.215 where: short stacking energy: -131.517 Base-Backbone interact. energy: -0.695 local terms energy: -135.647794 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -31.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -446.851514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.851514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.851514 (E_RNA) where: Base-Base interactions energy: -306.338 where: short stacking energy: -147.821 Base-Backbone interact. energy: -0.244 local terms energy: -140.269702 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -413.257470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.257470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.257470 (E_RNA) where: Base-Base interactions energy: -277.635 where: short stacking energy: -116.138 Base-Backbone interact. energy: -0.144 local terms energy: -135.478121 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -35.311 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: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -390.058389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.058389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.058389 (E_RNA) where: Base-Base interactions energy: -256.166 where: short stacking energy: -115.916 Base-Backbone interact. energy: -0.424 local terms energy: -133.468406 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -357.658414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.658414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.658414 (E_RNA) where: Base-Base interactions energy: -228.567 where: short stacking energy: -93.342 Base-Backbone interact. energy: -0.575 local terms energy: -128.517214 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -17.253 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: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -312.486436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.486436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.486436 (E_RNA) where: Base-Base interactions energy: -206.536 where: short stacking energy: -94.796 Base-Backbone interact. energy: -0.154 local terms energy: -105.796799 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -21.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -219.227879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.227879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.227879 (E_RNA) where: Base-Base interactions energy: -122.370 where: short stacking energy: -69.840 Base-Backbone interact. energy: -0.181 local terms energy: -96.676902 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -8.410 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: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -204.099034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.099034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.099034 (E_RNA) where: Base-Base interactions energy: -109.241 where: short stacking energy: -63.927 Base-Backbone interact. energy: 1.586 local terms energy: -96.443834 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -9.299 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: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -120.887954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.887954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.887954 (E_RNA) where: Base-Base interactions energy: -40.458 where: short stacking energy: -31.825 Base-Backbone interact. energy: -0.178 local terms energy: -80.252052 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: 3.490 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: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -457.689348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.689348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.689348 (E_RNA) where: Base-Base interactions energy: -327.531 where: short stacking energy: -139.602 Base-Backbone interact. energy: 0.130 local terms energy: -130.288434 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -35.849 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: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -441.397792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.397792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.397792 (E_RNA) where: Base-Base interactions energy: -304.057 where: short stacking energy: -138.061 Base-Backbone interact. energy: -0.325 local terms energy: -137.015303 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -465.192613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.192613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.192613 (E_RNA) where: Base-Base interactions energy: -334.957 where: short stacking energy: -141.888 Base-Backbone interact. energy: -0.285 local terms energy: -129.950822 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -428.496328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.496328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.496328 (E_RNA) where: Base-Base interactions energy: -291.060 where: short stacking energy: -126.133 Base-Backbone interact. energy: 1.125 local terms energy: -138.561017 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -378.120667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.120667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.120667 (E_RNA) where: Base-Base interactions energy: -257.915 where: short stacking energy: -105.089 Base-Backbone interact. energy: -0.349 local terms energy: -119.856821 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -27.889 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: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -365.277255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.277255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.277255 (E_RNA) where: Base-Base interactions energy: -249.177 where: short stacking energy: -104.288 Base-Backbone interact. energy: 3.106 local terms energy: -119.206382 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -300.329161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.329161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.329161 (E_RNA) where: Base-Base interactions energy: -201.430 where: short stacking energy: -78.603 Base-Backbone interact. energy: -0.556 local terms energy: -98.343512 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -11.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -219.651326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.651326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.651326 (E_RNA) where: Base-Base interactions energy: -127.799 where: short stacking energy: -69.691 Base-Backbone interact. energy: -0.566 local terms energy: -91.286698 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -12.933 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: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -142.439927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.439927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.439927 (E_RNA) where: Base-Base interactions energy: -64.308 where: short stacking energy: -55.295 Base-Backbone interact. energy: 0.635 local terms energy: -78.766542 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -5.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -127.857381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.857381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.857381 (E_RNA) where: Base-Base interactions energy: -42.758 where: short stacking energy: -41.988 Base-Backbone interact. energy: -0.356 local terms energy: -84.743302 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -453.448345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.448345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.448345 (E_RNA) where: Base-Base interactions energy: -313.976 where: short stacking energy: -146.662 Base-Backbone interact. energy: -0.107 local terms energy: -139.365264 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -42.461 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: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -444.593670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.593670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.593670 (E_RNA) where: Base-Base interactions energy: -312.493 where: short stacking energy: -127.424 Base-Backbone interact. energy: -1.417 local terms energy: -130.683327 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -28.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -455.525640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.525640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.525640 (E_RNA) where: Base-Base interactions energy: -319.295 where: short stacking energy: -129.062 Base-Backbone interact. energy: -0.450 local terms energy: -135.781109 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -440.275031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.275031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.275031 (E_RNA) where: Base-Base interactions energy: -298.406 where: short stacking energy: -137.952 Base-Backbone interact. energy: 0.845 local terms energy: -142.714258 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -397.199665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.199665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.199665 (E_RNA) where: Base-Base interactions energy: -269.653 where: short stacking energy: -118.472 Base-Backbone interact. energy: -0.041 local terms energy: -127.505493 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -35.573 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: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -373.806567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.806567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.806567 (E_RNA) where: Base-Base interactions energy: -243.452 where: short stacking energy: -109.853 Base-Backbone interact. energy: -1.551 local terms energy: -128.803651 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -31.215 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: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -331.149391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.149391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.149391 (E_RNA) where: Base-Base interactions energy: -226.469 where: short stacking energy: -100.423 Base-Backbone interact. energy: -0.376 local terms energy: -104.303653 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -226.387823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.387823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.387823 (E_RNA) where: Base-Base interactions energy: -130.553 where: short stacking energy: -56.168 Base-Backbone interact. energy: -0.855 local terms energy: -94.979418 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -5.081 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: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -147.441073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.441073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.441073 (E_RNA) where: Base-Base interactions energy: -55.629 where: short stacking energy: -53.191 Base-Backbone interact. energy: -0.780 local terms energy: -91.032457 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -3.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -133.529239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.529239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.529239 (E_RNA) where: Base-Base interactions energy: -53.896 where: short stacking energy: -46.270 Base-Backbone interact. energy: -1.101 local terms energy: -78.532216 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -1.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -456.292040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.292040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.292040 (E_RNA) where: Base-Base interactions energy: -301.767 where: short stacking energy: -143.725 Base-Backbone interact. energy: -0.180 local terms energy: -154.345508 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -464.928498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.928498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.928498 (E_RNA) where: Base-Base interactions energy: -320.849 where: short stacking energy: -128.624 Base-Backbone interact. energy: -0.518 local terms energy: -143.561969 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -448.987623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.987623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.987623 (E_RNA) where: Base-Base interactions energy: -314.714 where: short stacking energy: -133.190 Base-Backbone interact. energy: -1.294 local terms energy: -132.979626 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -438.215917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.215917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.215917 (E_RNA) where: Base-Base interactions energy: -306.098 where: short stacking energy: -144.035 Base-Backbone interact. energy: -1.149 local terms energy: -130.968792 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -395.330011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.330011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.330011 (E_RNA) where: Base-Base interactions energy: -261.762 where: short stacking energy: -119.992 Base-Backbone interact. energy: -1.154 local terms energy: -132.413652 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -29.429 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: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -382.734114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.734114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.734114 (E_RNA) where: Base-Base interactions energy: -248.728 where: short stacking energy: -112.364 Base-Backbone interact. energy: 0.969 local terms energy: -134.974865 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -288.131080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.131080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.131080 (E_RNA) where: Base-Base interactions energy: -186.420 where: short stacking energy: -93.983 Base-Backbone interact. energy: -0.113 local terms energy: -101.598220 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -23.984 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: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -229.063092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.063092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.063092 (E_RNA) where: Base-Base interactions energy: -124.329 where: short stacking energy: -68.604 Base-Backbone interact. energy: -0.294 local terms energy: -104.440286 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -16.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -142.542620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.542620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.542620 (E_RNA) where: Base-Base interactions energy: -63.101 where: short stacking energy: -57.177 Base-Backbone interact. energy: 2.117 local terms energy: -81.559219 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -12.736 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: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -147.916411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.916411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.916411 (E_RNA) where: Base-Base interactions energy: -62.729 where: short stacking energy: -42.834 Base-Backbone interact. energy: 0.174 local terms energy: -85.361663 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -7.241 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: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -468.906685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.906685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.906685 (E_RNA) where: Base-Base interactions energy: -320.452 where: short stacking energy: -127.142 Base-Backbone interact. energy: 0.190 local terms energy: -148.644451 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -456.206386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.206386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.206386 (E_RNA) where: Base-Base interactions energy: -310.431 where: short stacking energy: -146.663 Base-Backbone interact. energy: 1.700 local terms energy: -147.475811 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -45.496 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: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -443.729423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.729423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.729423 (E_RNA) where: Base-Base interactions energy: -303.765 where: short stacking energy: -142.168 Base-Backbone interact. energy: -0.121 local terms energy: -139.843611 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -441.623707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.623707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.623707 (E_RNA) where: Base-Base interactions energy: -308.588 where: short stacking energy: -134.898 Base-Backbone interact. energy: 3.935 local terms energy: -136.969896 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -382.090852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.090852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.090852 (E_RNA) where: Base-Base interactions energy: -247.097 where: short stacking energy: -110.164 Base-Backbone interact. energy: -0.125 local terms energy: -134.868991 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -376.518893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.518893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.518893 (E_RNA) where: Base-Base interactions energy: -261.173 where: short stacking energy: -108.081 Base-Backbone interact. energy: -0.204 local terms energy: -115.141396 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -309.333097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.333097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.333097 (E_RNA) where: Base-Base interactions energy: -204.903 where: short stacking energy: -100.746 Base-Backbone interact. energy: 0.358 local terms energy: -104.787389 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -19.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -221.231888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.231888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.231888 (E_RNA) where: Base-Base interactions energy: -124.933 where: short stacking energy: -56.548 Base-Backbone interact. energy: 1.468 local terms energy: -97.767367 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -148.058912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.058912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.058912 (E_RNA) where: Base-Base interactions energy: -72.987 where: short stacking energy: -43.880 Base-Backbone interact. energy: -0.968 local terms energy: -74.104333 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -0.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -142.153851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.153851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.153851 (E_RNA) where: Base-Base interactions energy: -63.634 where: short stacking energy: -47.856 Base-Backbone interact. energy: 0.316 local terms energy: -78.835681 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -12.554 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: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -471.833883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.833883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.833883 (E_RNA) where: Base-Base interactions energy: -333.686 where: short stacking energy: -139.416 Base-Backbone interact. energy: -0.789 local terms energy: -137.358740 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -30.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -457.619167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.619167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.619167 (E_RNA) where: Base-Base interactions energy: -307.662 where: short stacking energy: -146.942 Base-Backbone interact. energy: -0.489 local terms energy: -149.467616 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -454.961119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.961119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.961119 (E_RNA) where: Base-Base interactions energy: -317.966 where: short stacking energy: -137.624 Base-Backbone interact. energy: 0.480 local terms energy: -137.475386 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -426.253962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.253962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.253962 (E_RNA) where: Base-Base interactions energy: -297.947 where: short stacking energy: -121.269 Base-Backbone interact. energy: 0.229 local terms energy: -128.535349 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -30.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -398.430999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.430999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.430999 (E_RNA) where: Base-Base interactions energy: -263.051 where: short stacking energy: -121.494 Base-Backbone interact. energy: -0.327 local terms energy: -135.053199 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -379.904251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.904251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.904251 (E_RNA) where: Base-Base interactions energy: -266.339 where: short stacking energy: -106.082 Base-Backbone interact. energy: -0.879 local terms energy: -112.686596 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -21.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -305.883565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.883565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.883565 (E_RNA) where: Base-Base interactions energy: -187.257 where: short stacking energy: -89.805 Base-Backbone interact. energy: -0.993 local terms energy: -117.633793 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -14.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -219.091106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.091106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.091106 (E_RNA) where: Base-Base interactions energy: -125.516 where: short stacking energy: -66.732 Base-Backbone interact. energy: -0.399 local terms energy: -93.176296 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -10.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -151.989656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.989656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.989656 (E_RNA) where: Base-Base interactions energy: -62.847 where: short stacking energy: -48.872 Base-Backbone interact. energy: -0.287 local terms energy: -88.855640 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -12.310 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: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -136.125782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.125782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.125782 (E_RNA) where: Base-Base interactions energy: -51.400 where: short stacking energy: -49.320 Base-Backbone interact. energy: -0.387 local terms energy: -84.338923 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -3.317 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: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -470.427291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.427291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.427291 (E_RNA) where: Base-Base interactions energy: -334.734 where: short stacking energy: -137.997 Base-Backbone interact. energy: -0.373 local terms energy: -135.320134 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -32.930 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: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -459.383859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.383859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.383859 (E_RNA) where: Base-Base interactions energy: -310.644 where: short stacking energy: -138.924 Base-Backbone interact. energy: -0.034 local terms energy: -148.706596 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -45.650 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: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -446.660803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.660803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.660803 (E_RNA) where: Base-Base interactions energy: -303.895 where: short stacking energy: -145.341 Base-Backbone interact. energy: -1.026 local terms energy: -141.740625 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -436.088832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.088832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.088832 (E_RNA) where: Base-Base interactions energy: -305.246 where: short stacking energy: -130.690 Base-Backbone interact. energy: -0.053 local terms energy: -130.789553 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -380.562056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.562056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.562056 (E_RNA) where: Base-Base interactions energy: -257.639 where: short stacking energy: -108.355 Base-Backbone interact. energy: -0.887 local terms energy: -122.035630 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -370.698861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.698861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.698861 (E_RNA) where: Base-Base interactions energy: -259.554 where: short stacking energy: -109.340 Base-Backbone interact. energy: 1.077 local terms energy: -112.221569 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -27.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -310.337494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.337494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.337494 (E_RNA) where: Base-Base interactions energy: -206.792 where: short stacking energy: -97.918 Base-Backbone interact. energy: 0.246 local terms energy: -103.791575 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -20.722 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: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -210.639689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.639689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.639689 (E_RNA) where: Base-Base interactions energy: -124.254 where: short stacking energy: -63.535 Base-Backbone interact. energy: -0.927 local terms energy: -85.458291 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -2.546 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: 158 Temperature: 1.300000 Total energy: -140.985433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.985433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.985433 (E_RNA) where: Base-Base interactions energy: -66.482 where: short stacking energy: -37.419 Base-Backbone interact. energy: 2.412 local terms energy: -76.914835 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: 6.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -128.544274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.544274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.544274 (E_RNA) where: Base-Base interactions energy: -58.826 where: short stacking energy: -37.818 Base-Backbone interact. energy: -0.785 local terms energy: -68.933445 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -13.518 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: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -471.944731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.944731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.944731 (E_RNA) where: Base-Base interactions energy: -332.234 where: short stacking energy: -145.895 Base-Backbone interact. energy: -0.294 local terms energy: -139.417553 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -431.929579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.929579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.929579 (E_RNA) where: Base-Base interactions energy: -293.261 where: short stacking energy: -126.676 Base-Backbone interact. energy: -1.286 local terms energy: -137.382977 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -30.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -437.864376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.864376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.864376 (E_RNA) where: Base-Base interactions energy: -298.063 where: short stacking energy: -149.651 Base-Backbone interact. energy: -0.248 local terms energy: -139.553159 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -43.188 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: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -427.388266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.388266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.388266 (E_RNA) where: Base-Base interactions energy: -292.725 where: short stacking energy: -138.900 Base-Backbone interact. energy: -0.036 local terms energy: -134.627164 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -375.885628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.885628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.885628 (E_RNA) where: Base-Base interactions energy: -259.385 where: short stacking energy: -113.312 Base-Backbone interact. energy: -0.201 local terms energy: -116.298906 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -27.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -343.364003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.364003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.364003 (E_RNA) where: Base-Base interactions energy: -212.213 where: short stacking energy: -103.760 Base-Backbone interact. energy: 0.362 local terms energy: -131.512758 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -31.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -309.638164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.638164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.638164 (E_RNA) where: Base-Base interactions energy: -187.177 where: short stacking energy: -88.607 Base-Backbone interact. energy: -0.805 local terms energy: -121.656955 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -232.973928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.973928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.973928 (E_RNA) where: Base-Base interactions energy: -144.530 where: short stacking energy: -63.510 Base-Backbone interact. energy: 0.574 local terms energy: -89.017889 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -8.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -144.991256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.991256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.991256 (E_RNA) where: Base-Base interactions energy: -58.595 where: short stacking energy: -46.313 Base-Backbone interact. energy: 0.059 local terms energy: -86.455085 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -6.202 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: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -144.345970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.345970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.345970 (E_RNA) where: Base-Base interactions energy: -59.769 where: short stacking energy: -58.599 Base-Backbone interact. energy: 0.022 local terms energy: -84.599080 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -9.410 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: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -469.425556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.425556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.425556 (E_RNA) where: Base-Base interactions energy: -326.654 where: short stacking energy: -138.039 Base-Backbone interact. energy: -1.079 local terms energy: -141.692651 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -37.518 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: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -439.779785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.779785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.779785 (E_RNA) where: Base-Base interactions energy: -310.055 where: short stacking energy: -123.533 Base-Backbone interact. energy: -1.962 local terms energy: -127.763135 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -31.111 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: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -445.363756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.363756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.363756 (E_RNA) where: Base-Base interactions energy: -306.906 where: short stacking energy: -139.901 Base-Backbone interact. energy: -0.137 local terms energy: -138.320557 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -438.093257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.093257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.093257 (E_RNA) where: Base-Base interactions energy: -292.995 where: short stacking energy: -132.622 Base-Backbone interact. energy: 0.117 local terms energy: -145.215576 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -375.150658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.150658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.150658 (E_RNA) where: Base-Base interactions energy: -256.112 where: short stacking energy: -119.512 Base-Backbone interact. energy: -0.113 local terms energy: -118.926215 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -14.483 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: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -354.383737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.383737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.383737 (E_RNA) where: Base-Base interactions energy: -226.924 where: short stacking energy: -115.874 Base-Backbone interact. energy: -0.465 local terms energy: -126.994431 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -305.469676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.469676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.469676 (E_RNA) where: Base-Base interactions energy: -198.626 where: short stacking energy: -96.228 Base-Backbone interact. energy: -0.189 local terms energy: -106.654374 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -270.414426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.414426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.414426 (E_RNA) where: Base-Base interactions energy: -170.000 where: short stacking energy: -67.760 Base-Backbone interact. energy: 0.964 local terms energy: -101.378689 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -12.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -161.784689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.784689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.784689 (E_RNA) where: Base-Base interactions energy: -67.269 where: short stacking energy: -51.427 Base-Backbone interact. energy: 0.005 local terms energy: -94.521170 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -124.800574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.800574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.800574 (E_RNA) where: Base-Base interactions energy: -32.678 where: short stacking energy: -32.278 Base-Backbone interact. energy: -0.120 local terms energy: -92.002697 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -465.308755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.308755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.308755 (E_RNA) where: Base-Base interactions energy: -324.244 where: short stacking energy: -129.368 Base-Backbone interact. energy: -0.628 local terms energy: -140.436379 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -33.526 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: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -438.490665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.490665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.490665 (E_RNA) where: Base-Base interactions energy: -291.180 where: short stacking energy: -126.568 Base-Backbone interact. energy: -1.093 local terms energy: -146.217079 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -31.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -450.294721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.294721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.294721 (E_RNA) where: Base-Base interactions energy: -301.591 where: short stacking energy: -139.823 Base-Backbone interact. energy: -0.041 local terms energy: -148.663376 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -23.345 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: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -436.984948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.984948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.984948 (E_RNA) where: Base-Base interactions energy: -293.752 where: short stacking energy: -133.190 Base-Backbone interact. energy: -0.171 local terms energy: -143.061359 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -378.026813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.026813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.026813 (E_RNA) where: Base-Base interactions energy: -250.212 where: short stacking energy: -114.687 Base-Backbone interact. energy: 0.172 local terms energy: -127.986649 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -338.006940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.006940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.006940 (E_RNA) where: Base-Base interactions energy: -230.968 where: short stacking energy: -95.277 Base-Backbone interact. energy: 0.293 local terms energy: -107.331932 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -13.765 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: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -286.888798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.888798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.888798 (E_RNA) where: Base-Base interactions energy: -175.134 where: short stacking energy: -81.509 Base-Backbone interact. energy: -0.686 local terms energy: -111.069345 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -12.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -265.878119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.878119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.878119 (E_RNA) where: Base-Base interactions energy: -159.794 where: short stacking energy: -89.847 Base-Backbone interact. energy: -0.138 local terms energy: -105.946194 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -19.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -143.948408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.948408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.948408 (E_RNA) where: Base-Base interactions energy: -55.508 where: short stacking energy: -49.054 Base-Backbone interact. energy: -0.048 local terms energy: -88.392633 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -2.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -133.485694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.485694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.485694 (E_RNA) where: Base-Base interactions energy: -57.005 where: short stacking energy: -44.777 Base-Backbone interact. energy: 0.260 local terms energy: -76.740700 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -2.611 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: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -473.022765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.022765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.022765 (E_RNA) where: Base-Base interactions energy: -328.097 where: short stacking energy: -137.226 Base-Backbone interact. energy: -1.346 local terms energy: -143.579482 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -447.714834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.714834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.714834 (E_RNA) where: Base-Base interactions energy: -300.992 where: short stacking energy: -132.020 Base-Backbone interact. energy: 0.399 local terms energy: -147.122076 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -35.788 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: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -436.705074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.705074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.705074 (E_RNA) where: Base-Base interactions energy: -303.529 where: short stacking energy: -137.743 Base-Backbone interact. energy: 0.302 local terms energy: -133.478382 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -450.125739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.125739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.125739 (E_RNA) where: Base-Base interactions energy: -302.132 where: short stacking energy: -137.874 Base-Backbone interact. energy: -0.002 local terms energy: -147.991989 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -397.617889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.617889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.617889 (E_RNA) where: Base-Base interactions energy: -281.826 where: short stacking energy: -111.242 Base-Backbone interact. energy: -0.825 local terms energy: -114.967680 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -363.688274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.688274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.688274 (E_RNA) where: Base-Base interactions energy: -230.629 where: short stacking energy: -110.845 Base-Backbone interact. energy: -1.213 local terms energy: -131.846271 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -272.734244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.734244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.734244 (E_RNA) where: Base-Base interactions energy: -165.194 where: short stacking energy: -65.552 Base-Backbone interact. energy: -0.562 local terms energy: -106.978782 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -11.053 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: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -235.289456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.289456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.289456 (E_RNA) where: Base-Base interactions energy: -138.937 where: short stacking energy: -82.247 Base-Backbone interact. energy: 0.613 local terms energy: -96.966220 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -9.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -136.258038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.258038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.258038 (E_RNA) where: Base-Base interactions energy: -42.485 where: short stacking energy: -41.716 Base-Backbone interact. energy: -0.471 local terms energy: -93.302493 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -5.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -146.613930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.613930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.613930 (E_RNA) where: Base-Base interactions energy: -56.517 where: short stacking energy: -56.517 Base-Backbone interact. energy: -0.162 local terms energy: -89.935313 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -5.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -466.667707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.667707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.667707 (E_RNA) where: Base-Base interactions energy: -325.900 where: short stacking energy: -130.855 Base-Backbone interact. energy: -1.076 local terms energy: -139.692505 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -454.710623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.710623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.710623 (E_RNA) where: Base-Base interactions energy: -316.642 where: short stacking energy: -143.522 Base-Backbone interact. energy: -1.080 local terms energy: -136.988621 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -424.063458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.063458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.063458 (E_RNA) where: Base-Base interactions energy: -282.128 where: short stacking energy: -124.104 Base-Backbone interact. energy: -0.416 local terms energy: -141.520050 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -30.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -431.408717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.408717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.408717 (E_RNA) where: Base-Base interactions energy: -297.110 where: short stacking energy: -130.695 Base-Backbone interact. energy: -0.026 local terms energy: -134.273172 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -39.634 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: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -384.121881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.121881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.121881 (E_RNA) where: Base-Base interactions energy: -273.435 where: short stacking energy: -107.611 Base-Backbone interact. energy: -0.615 local terms energy: -110.071090 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -22.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -345.461641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.461641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.461641 (E_RNA) where: Base-Base interactions energy: -234.148 where: short stacking energy: -109.716 Base-Backbone interact. energy: 1.528 local terms energy: -112.841616 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -27.549 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: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -295.906785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.906785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.906785 (E_RNA) where: Base-Base interactions energy: -188.162 where: short stacking energy: -96.357 Base-Backbone interact. energy: -1.019 local terms energy: -106.726398 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -17.698 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: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -154.522432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.522432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.522432 (E_RNA) where: Base-Base interactions energy: -57.443 where: short stacking energy: -53.283 Base-Backbone interact. energy: -0.503 local terms energy: -96.577090 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -17.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -202.327577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.327577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.327577 (E_RNA) where: Base-Base interactions energy: -119.260 where: short stacking energy: -58.435 Base-Backbone interact. energy: 1.900 local terms energy: -84.967202 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: 3.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -132.321921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.321921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.321921 (E_RNA) where: Base-Base interactions energy: -54.397 where: short stacking energy: -45.176 Base-Backbone interact. energy: -0.297 local terms energy: -77.627218 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: 1.030 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: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -453.897695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.897695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.897695 (E_RNA) where: Base-Base interactions energy: -311.529 where: short stacking energy: -137.646 Base-Backbone interact. energy: -0.441 local terms energy: -141.927608 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -33.224 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: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -459.460831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.460831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.460831 (E_RNA) where: Base-Base interactions energy: -330.044 where: short stacking energy: -132.010 Base-Backbone interact. energy: 0.080 local terms energy: -129.496806 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -446.078538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.078538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.078538 (E_RNA) where: Base-Base interactions energy: -296.874 where: short stacking energy: -145.862 Base-Backbone interact. energy: -0.222 local terms energy: -148.983055 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -48.057 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: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -436.796664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.796664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.796664 (E_RNA) where: Base-Base interactions energy: -301.514 where: short stacking energy: -141.146 Base-Backbone interact. energy: -0.186 local terms energy: -135.096416 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -40.753 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: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -387.990711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.990711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.990711 (E_RNA) where: Base-Base interactions energy: -267.453 where: short stacking energy: -121.032 Base-Backbone interact. energy: -0.888 local terms energy: -119.649332 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -340.214254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.214254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.214254 (E_RNA) where: Base-Base interactions energy: -219.432 where: short stacking energy: -102.229 Base-Backbone interact. energy: -0.612 local terms energy: -120.169548 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -22.532 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: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -291.329307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.329307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.329307 (E_RNA) where: Base-Base interactions energy: -186.645 where: short stacking energy: -85.229 Base-Backbone interact. energy: 1.379 local terms energy: -106.063434 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -18.533 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: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -148.851036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.851036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.851036 (E_RNA) where: Base-Base interactions energy: -60.790 where: short stacking energy: -42.380 Base-Backbone interact. energy: -0.819 local terms energy: -87.242207 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: 1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -178.426950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.426950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.426950 (E_RNA) where: Base-Base interactions energy: -98.228 where: short stacking energy: -55.551 Base-Backbone interact. energy: -0.475 local terms energy: -79.724171 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -0.386 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: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -143.872236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.872236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.872236 (E_RNA) where: Base-Base interactions energy: -46.482 where: short stacking energy: -41.195 Base-Backbone interact. energy: 0.748 local terms energy: -98.137926 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -5.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -451.696641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.696641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.696641 (E_RNA) where: Base-Base interactions energy: -312.886 where: short stacking energy: -129.048 Base-Backbone interact. energy: -0.182 local terms energy: -138.628219 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -474.218594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.218594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.218594 (E_RNA) where: Base-Base interactions energy: -336.153 where: short stacking energy: -140.902 Base-Backbone interact. energy: -1.471 local terms energy: -136.594883 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -35.920 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: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -441.708602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.708602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.708602 (E_RNA) where: Base-Base interactions energy: -298.950 where: short stacking energy: -136.712 Base-Backbone interact. energy: -0.883 local terms energy: -141.875997 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -426.259060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.259060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.259060 (E_RNA) where: Base-Base interactions energy: -292.620 where: short stacking energy: -126.505 Base-Backbone interact. energy: 0.384 local terms energy: -134.022967 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -372.378780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.378780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.378780 (E_RNA) where: Base-Base interactions energy: -249.085 where: short stacking energy: -104.110 Base-Backbone interact. energy: -0.292 local terms energy: -123.002408 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -358.074219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.074219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.074219 (E_RNA) where: Base-Base interactions energy: -243.781 where: short stacking energy: -113.648 Base-Backbone interact. energy: -0.273 local terms energy: -114.020031 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -296.119892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.119892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.119892 (E_RNA) where: Base-Base interactions energy: -194.104 where: short stacking energy: -88.828 Base-Backbone interact. energy: -1.961 local terms energy: -100.054937 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -20.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -144.886053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.886053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.886053 (E_RNA) where: Base-Base interactions energy: -59.321 where: short stacking energy: -48.861 Base-Backbone interact. energy: -0.112 local terms energy: -85.452611 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -144.437079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.437079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.437079 (E_RNA) where: Base-Base interactions energy: -67.846 where: short stacking energy: -38.750 Base-Backbone interact. energy: -0.549 local terms energy: -76.041670 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -4.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -124.311636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.311636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.311636 (E_RNA) where: Base-Base interactions energy: -49.749 where: short stacking energy: -46.434 Base-Backbone interact. energy: 1.327 local terms energy: -75.889120 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -7.162 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: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -468.219868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.219868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.219868 (E_RNA) where: Base-Base interactions energy: -328.562 where: short stacking energy: -130.700 Base-Backbone interact. energy: -0.850 local terms energy: -138.808216 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -444.640068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.640068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.640068 (E_RNA) where: Base-Base interactions energy: -300.711 where: short stacking energy: -128.965 Base-Backbone interact. energy: 1.297 local terms energy: -145.225940 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -33.957 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: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -436.703413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.703413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.703413 (E_RNA) where: Base-Base interactions energy: -290.534 where: short stacking energy: -122.908 Base-Backbone interact. energy: -0.443 local terms energy: -145.726821 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -39.510 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: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -436.098263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.098263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.098263 (E_RNA) where: Base-Base interactions energy: -294.363 where: short stacking energy: -130.034 Base-Backbone interact. energy: -0.387 local terms energy: -141.348586 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -44.935 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: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -356.648404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.648404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.648404 (E_RNA) where: Base-Base interactions energy: -221.783 where: short stacking energy: -106.584 Base-Backbone interact. energy: 0.633 local terms energy: -135.498421 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -389.917507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.917507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.917507 (E_RNA) where: Base-Base interactions energy: -264.666 where: short stacking energy: -109.239 Base-Backbone interact. energy: -0.219 local terms energy: -125.033128 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -289.977239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.977239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.977239 (E_RNA) where: Base-Base interactions energy: -174.776 where: short stacking energy: -91.405 Base-Backbone interact. energy: -0.375 local terms energy: -114.826819 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -16.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -157.977797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.977797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.977797 (E_RNA) where: Base-Base interactions energy: -71.497 where: short stacking energy: -60.271 Base-Backbone interact. energy: -0.129 local terms energy: -86.352121 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -7.567 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: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -138.495842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.495842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.495842 (E_RNA) where: Base-Base interactions energy: -60.717 where: short stacking energy: -44.298 Base-Backbone interact. energy: -0.649 local terms energy: -77.130315 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -132.481877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.481877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.481877 (E_RNA) where: Base-Base interactions energy: -48.497 where: short stacking energy: -44.307 Base-Backbone interact. energy: -0.297 local terms energy: -83.687923 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -5.272 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: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -465.541706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.541706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.541706 (E_RNA) where: Base-Base interactions energy: -326.886 where: short stacking energy: -137.114 Base-Backbone interact. energy: -1.202 local terms energy: -137.453961 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -460.342978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.342978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.342978 (E_RNA) where: Base-Base interactions energy: -311.596 where: short stacking energy: -149.268 Base-Backbone interact. energy: -0.003 local terms energy: -148.744377 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -425.059254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.059254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.059254 (E_RNA) where: Base-Base interactions energy: -288.647 where: short stacking energy: -125.230 Base-Backbone interact. energy: 0.095 local terms energy: -136.507265 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -35.874 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: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -430.767273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.767273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.767273 (E_RNA) where: Base-Base interactions energy: -296.771 where: short stacking energy: -127.912 Base-Backbone interact. energy: -0.071 local terms energy: -133.925485 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -374.878710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.878710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.878710 (E_RNA) where: Base-Base interactions energy: -240.673 where: short stacking energy: -118.753 Base-Backbone interact. energy: -0.101 local terms energy: -134.104913 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -368.764260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.764260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.764260 (E_RNA) where: Base-Base interactions energy: -251.727 where: short stacking energy: -109.866 Base-Backbone interact. energy: -0.269 local terms energy: -116.768794 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -26.231 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: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -288.341863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.341863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.341863 (E_RNA) where: Base-Base interactions energy: -191.009 where: short stacking energy: -95.757 Base-Backbone interact. energy: -0.336 local terms energy: -96.995882 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -17.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -181.585220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.585220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.585220 (E_RNA) where: Base-Base interactions energy: -91.296 where: short stacking energy: -51.551 Base-Backbone interact. energy: -0.369 local terms energy: -89.920798 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -4.350 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: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -141.410836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.410836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.410836 (E_RNA) where: Base-Base interactions energy: -62.585 where: short stacking energy: -37.091 Base-Backbone interact. energy: -0.675 local terms energy: -78.150579 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: 2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -135.756897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.756897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.756897 (E_RNA) where: Base-Base interactions energy: -71.411 where: short stacking energy: -36.798 Base-Backbone interact. energy: -0.329 local terms energy: -64.016575 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: 6.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -475.424291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.424291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.424291 (E_RNA) where: Base-Base interactions energy: -336.102 where: short stacking energy: -137.268 Base-Backbone interact. energy: 0.119 local terms energy: -139.441677 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -460.923919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.923919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.923919 (E_RNA) where: Base-Base interactions energy: -311.966 where: short stacking energy: -141.776 Base-Backbone interact. energy: -0.242 local terms energy: -148.715742 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -432.371785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.371785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.371785 (E_RNA) where: Base-Base interactions energy: -306.309 where: short stacking energy: -120.517 Base-Backbone interact. energy: -1.259 local terms energy: -124.803796 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -32.831 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: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -434.627114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.627114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.627114 (E_RNA) where: Base-Base interactions energy: -295.478 where: short stacking energy: -134.981 Base-Backbone interact. energy: -0.261 local terms energy: -138.888152 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -368.683720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.683720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.683720 (E_RNA) where: Base-Base interactions energy: -243.019 where: short stacking energy: -118.823 Base-Backbone interact. energy: 0.189 local terms energy: -125.853815 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -27.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -377.141995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.141995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.141995 (E_RNA) where: Base-Base interactions energy: -256.781 where: short stacking energy: -105.213 Base-Backbone interact. energy: -0.872 local terms energy: -119.489784 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -19.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -324.245155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.245155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.245155 (E_RNA) where: Base-Base interactions energy: -219.965 where: short stacking energy: -97.554 Base-Backbone interact. energy: -0.158 local terms energy: -104.122982 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -239.404411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.404411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.404411 (E_RNA) where: Base-Base interactions energy: -146.628 where: short stacking energy: -76.129 Base-Backbone interact. energy: -0.255 local terms energy: -92.520950 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -182.464190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.464190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.464190 (E_RNA) where: Base-Base interactions energy: -98.966 where: short stacking energy: -41.773 Base-Backbone interact. energy: 0.196 local terms energy: -83.693879 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -12.348 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: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -145.501800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.501800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.501800 (E_RNA) where: Base-Base interactions energy: -53.087 where: short stacking energy: -49.914 Base-Backbone interact. energy: 0.026 local terms energy: -92.441469 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -2.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -472.438988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.438988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.438988 (E_RNA) where: Base-Base interactions energy: -325.906 where: short stacking energy: -133.699 Base-Backbone interact. energy: -0.499 local terms energy: -146.034480 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -35.946 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: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -451.173501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.173501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.173501 (E_RNA) where: Base-Base interactions energy: -302.179 where: short stacking energy: -149.455 Base-Backbone interact. energy: -0.010 local terms energy: -148.984614 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -452.242988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.242988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.242988 (E_RNA) where: Base-Base interactions energy: -305.210 where: short stacking energy: -123.455 Base-Backbone interact. energy: -1.256 local terms energy: -145.777088 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -427.320884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.320884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.320884 (E_RNA) where: Base-Base interactions energy: -296.525 where: short stacking energy: -139.088 Base-Backbone interact. energy: 1.069 local terms energy: -131.864682 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -359.528827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.528827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.528827 (E_RNA) where: Base-Base interactions energy: -226.491 where: short stacking energy: -110.855 Base-Backbone interact. energy: -1.600 local terms energy: -131.437433 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -376.772102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.772102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.772102 (E_RNA) where: Base-Base interactions energy: -271.665 where: short stacking energy: -106.474 Base-Backbone interact. energy: -0.799 local terms energy: -104.308613 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -16.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -331.096783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.096783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.096783 (E_RNA) where: Base-Base interactions energy: -228.166 where: short stacking energy: -91.683 Base-Backbone interact. energy: -0.899 local terms energy: -102.031393 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -19.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -246.472533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.472533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.472533 (E_RNA) where: Base-Base interactions energy: -146.017 where: short stacking energy: -83.475 Base-Backbone interact. energy: -0.517 local terms energy: -99.938510 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -7.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -201.299356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.299356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.299356 (E_RNA) where: Base-Base interactions energy: -105.632 where: short stacking energy: -59.522 Base-Backbone interact. energy: -1.087 local terms energy: -94.580169 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -131.730616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.730616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.730616 (E_RNA) where: Base-Base interactions energy: -55.667 where: short stacking energy: -52.600 Base-Backbone interact. energy: -1.133 local terms energy: -74.930392 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -1.583 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: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -465.194287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.194287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.194287 (E_RNA) where: Base-Base interactions energy: -317.329 where: short stacking energy: -128.725 Base-Backbone interact. energy: -0.864 local terms energy: -147.001323 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -22.327 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: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -460.262247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.262247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.262247 (E_RNA) where: Base-Base interactions energy: -305.752 where: short stacking energy: -142.475 Base-Backbone interact. energy: -0.306 local terms energy: -154.203762 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -43.217 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: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -438.780775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.780775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.780775 (E_RNA) where: Base-Base interactions energy: -296.017 where: short stacking energy: -133.475 Base-Backbone interact. energy: -0.186 local terms energy: -142.577950 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -39.397 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: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -440.495320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.495320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.495320 (E_RNA) where: Base-Base interactions energy: -306.877 where: short stacking energy: -129.761 Base-Backbone interact. energy: -1.396 local terms energy: -132.222015 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -379.325511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.325511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.325511 (E_RNA) where: Base-Base interactions energy: -271.116 where: short stacking energy: -95.688 Base-Backbone interact. energy: 0.354 local terms energy: -108.563229 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -15.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -336.015916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.015916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.015916 (E_RNA) where: Base-Base interactions energy: -218.996 where: short stacking energy: -110.102 Base-Backbone interact. energy: -0.036 local terms energy: -116.983712 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -355.971838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.971838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.971838 (E_RNA) where: Base-Base interactions energy: -241.441 where: short stacking energy: -111.460 Base-Backbone interact. energy: 3.094 local terms energy: -117.624789 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -22.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -231.300213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.300213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.300213 (E_RNA) where: Base-Base interactions energy: -128.010 where: short stacking energy: -76.783 Base-Backbone interact. energy: -0.212 local terms energy: -103.077549 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -7.733 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: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -142.839943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.839943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.839943 (E_RNA) where: Base-Base interactions energy: -43.517 where: short stacking energy: -43.517 Base-Backbone interact. energy: 1.356 local terms energy: -100.678474 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -8.441 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: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -202.083723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.083723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.083723 (E_RNA) where: Base-Base interactions energy: -120.464 where: short stacking energy: -65.913 Base-Backbone interact. energy: -0.377 local terms energy: -81.243492 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -2.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -469.633943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.633943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.633943 (E_RNA) where: Base-Base interactions energy: -329.677 where: short stacking energy: -141.014 Base-Backbone interact. energy: 0.830 local terms energy: -140.786323 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -452.615822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.615822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.615822 (E_RNA) where: Base-Base interactions energy: -298.292 where: short stacking energy: -143.875 Base-Backbone interact. energy: -0.035 local terms energy: -154.288743 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -434.834777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.834777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.834777 (E_RNA) where: Base-Base interactions energy: -298.755 where: short stacking energy: -131.046 Base-Backbone interact. energy: -0.164 local terms energy: -135.914984 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -433.036037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.036037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.036037 (E_RNA) where: Base-Base interactions energy: -303.158 where: short stacking energy: -129.187 Base-Backbone interact. energy: -1.545 local terms energy: -128.333522 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -373.874690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.874690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.874690 (E_RNA) where: Base-Base interactions energy: -247.483 where: short stacking energy: -96.989 Base-Backbone interact. energy: -0.724 local terms energy: -125.667056 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -23.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -356.878423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.878423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.878423 (E_RNA) where: Base-Base interactions energy: -235.814 where: short stacking energy: -102.827 Base-Backbone interact. energy: -0.713 local terms energy: -120.350991 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -24.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -319.647390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.647390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.647390 (E_RNA) where: Base-Base interactions energy: -201.110 where: short stacking energy: -89.180 Base-Backbone interact. energy: -0.812 local terms energy: -117.725310 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -221.673687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.673687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.673687 (E_RNA) where: Base-Base interactions energy: -128.236 where: short stacking energy: -62.010 Base-Backbone interact. energy: -0.670 local terms energy: -92.767916 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -13.989 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: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -142.349025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.349025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.349025 (E_RNA) where: Base-Base interactions energy: -54.403 where: short stacking energy: -51.746 Base-Backbone interact. energy: -0.188 local terms energy: -87.758043 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -1.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -208.796300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.796300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.796300 (E_RNA) where: Base-Base interactions energy: -117.838 where: short stacking energy: -64.730 Base-Backbone interact. energy: -0.449 local terms energy: -90.509582 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -8.725 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: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -461.210178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.210178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.210178 (E_RNA) where: Base-Base interactions energy: -319.444 where: short stacking energy: -128.872 Base-Backbone interact. energy: -0.433 local terms energy: -141.333232 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -462.519522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.519522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.519522 (E_RNA) where: Base-Base interactions energy: -306.949 where: short stacking energy: -146.993 Base-Backbone interact. energy: -0.074 local terms energy: -155.496667 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -45.280 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: 172 Temperature: 1.000000 Total energy: -440.806113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.806113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.806113 (E_RNA) where: Base-Base interactions energy: -300.894 where: short stacking energy: -123.890 Base-Backbone interact. energy: -0.156 local terms energy: -139.755291 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -429.131837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.131837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.131837 (E_RNA) where: Base-Base interactions energy: -297.836 where: short stacking energy: -136.994 Base-Backbone interact. energy: 0.011 local terms energy: -131.306908 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -395.275215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.275215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.275215 (E_RNA) where: Base-Base interactions energy: -265.772 where: short stacking energy: -119.583 Base-Backbone interact. energy: 0.214 local terms energy: -129.717497 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -17.477 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: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -362.375681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.375681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.375681 (E_RNA) where: Base-Base interactions energy: -262.576 where: short stacking energy: -106.744 Base-Backbone interact. energy: -0.472 local terms energy: -99.327356 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -17.816 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: 172 Temperature: 1.200000 Total energy: -299.233546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.233546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.233546 (E_RNA) where: Base-Base interactions energy: -194.683 where: short stacking energy: -91.118 Base-Backbone interact. energy: -0.386 local terms energy: -104.165269 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -222.883807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.883807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.883807 (E_RNA) where: Base-Base interactions energy: -131.306 where: short stacking energy: -60.708 Base-Backbone interact. energy: -1.087 local terms energy: -90.490883 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -216.494294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.494294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.494294 (E_RNA) where: Base-Base interactions energy: -130.273 where: short stacking energy: -63.445 Base-Backbone interact. energy: -0.557 local terms energy: -85.664938 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -11.407 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: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -123.124455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.124455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.124455 (E_RNA) where: Base-Base interactions energy: -41.992 where: short stacking energy: -39.930 Base-Backbone interact. energy: -0.341 local terms energy: -80.791094 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: 3.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -464.614147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.614147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.614147 (E_RNA) where: Base-Base interactions energy: -318.947 where: short stacking energy: -130.071 Base-Backbone interact. energy: 0.812 local terms energy: -146.479242 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -30.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -452.873468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.873468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.873468 (E_RNA) where: Base-Base interactions energy: -315.124 where: short stacking energy: -126.240 Base-Backbone interact. energy: -0.326 local terms energy: -137.423551 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -441.025328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.025328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.025328 (E_RNA) where: Base-Base interactions energy: -298.679 where: short stacking energy: -145.850 Base-Backbone interact. energy: -0.003 local terms energy: -142.343555 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -43.714 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: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -439.151684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.151684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.151684 (E_RNA) where: Base-Base interactions energy: -303.249 where: short stacking energy: -146.154 Base-Backbone interact. energy: -0.047 local terms energy: -135.855053 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -44.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -386.351346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.351346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.351346 (E_RNA) where: Base-Base interactions energy: -258.149 where: short stacking energy: -119.860 Base-Backbone interact. energy: -1.414 local terms energy: -126.787699 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -302.053634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.053634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.053634 (E_RNA) where: Base-Base interactions energy: -181.576 where: short stacking energy: -89.531 Base-Backbone interact. energy: -0.220 local terms energy: -120.257570 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -363.256460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.256460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.256460 (E_RNA) where: Base-Base interactions energy: -249.430 where: short stacking energy: -88.270 Base-Backbone interact. energy: -0.431 local terms energy: -113.395137 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -238.169637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.169637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.169637 (E_RNA) where: Base-Base interactions energy: -132.121 where: short stacking energy: -70.108 Base-Backbone interact. energy: -0.484 local terms energy: -105.564677 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -14.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -233.050991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.050991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.050991 (E_RNA) where: Base-Base interactions energy: -121.170 where: short stacking energy: -69.147 Base-Backbone interact. energy: -0.203 local terms energy: -111.678286 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -11.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -129.541974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.541974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.541974 (E_RNA) where: Base-Base interactions energy: -42.635 where: short stacking energy: -40.557 Base-Backbone interact. energy: -0.174 local terms energy: -86.733152 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -10.790 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: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -457.529413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.529413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.529413 (E_RNA) where: Base-Base interactions energy: -313.812 where: short stacking energy: -125.309 Base-Backbone interact. energy: -0.554 local terms energy: -143.163359 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -35.178 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: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -443.468197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.468197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.468197 (E_RNA) where: Base-Base interactions energy: -312.256 where: short stacking energy: -134.328 Base-Backbone interact. energy: -1.592 local terms energy: -129.619702 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -443.932326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.932326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.932326 (E_RNA) where: Base-Base interactions energy: -303.132 where: short stacking energy: -143.902 Base-Backbone interact. energy: -0.099 local terms energy: -140.701482 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -433.261074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.261074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.261074 (E_RNA) where: Base-Base interactions energy: -293.835 where: short stacking energy: -132.307 Base-Backbone interact. energy: -0.044 local terms energy: -139.381153 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -352.716461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.716461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.716461 (E_RNA) where: Base-Base interactions energy: -234.629 where: short stacking energy: -98.977 Base-Backbone interact. energy: -0.219 local terms energy: -117.868951 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -304.611460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.611460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.611460 (E_RNA) where: Base-Base interactions energy: -192.339 where: short stacking energy: -87.174 Base-Backbone interact. energy: -0.868 local terms energy: -111.403782 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -16.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -344.458201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.458201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.458201 (E_RNA) where: Base-Base interactions energy: -240.242 where: short stacking energy: -91.678 Base-Backbone interact. energy: 0.406 local terms energy: -104.622736 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -226.346756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.346756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.346756 (E_RNA) where: Base-Base interactions energy: -124.093 where: short stacking energy: -69.409 Base-Backbone interact. energy: -0.375 local terms energy: -101.879152 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -5.674 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: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -226.346116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.346116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.346116 (E_RNA) where: Base-Base interactions energy: -127.426 where: short stacking energy: -75.845 Base-Backbone interact. energy: 0.327 local terms energy: -99.247363 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -14.175 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: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -128.936378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.936378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.936378 (E_RNA) where: Base-Base interactions energy: -52.909 where: short stacking energy: -42.279 Base-Backbone interact. energy: -0.111 local terms energy: -75.916823 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -5.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -451.499159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.499159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.499159 (E_RNA) where: Base-Base interactions energy: -323.360 where: short stacking energy: -129.746 Base-Backbone interact. energy: 0.480 local terms energy: -128.619165 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -32.572 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: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -452.582801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.582801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.582801 (E_RNA) where: Base-Base interactions energy: -302.168 where: short stacking energy: -142.048 Base-Backbone interact. energy: -0.191 local terms energy: -150.224648 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -45.849 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: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -458.636408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.636408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.636408 (E_RNA) where: Base-Base interactions energy: -326.557 where: short stacking energy: -136.617 Base-Backbone interact. energy: -0.940 local terms energy: -131.138871 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -443.887247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.887247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.887247 (E_RNA) where: Base-Base interactions energy: -296.009 where: short stacking energy: -142.126 Base-Backbone interact. energy: 0.376 local terms energy: -148.254815 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -41.756 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: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -349.550795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.550795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.550795 (E_RNA) where: Base-Base interactions energy: -222.499 where: short stacking energy: -100.427 Base-Backbone interact. energy: -0.102 local terms energy: -126.949705 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -23.632 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: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -355.579125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.579125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.579125 (E_RNA) where: Base-Base interactions energy: -237.248 where: short stacking energy: -95.532 Base-Backbone interact. energy: -0.665 local terms energy: -117.666066 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -270.158671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.158671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.158671 (E_RNA) where: Base-Base interactions energy: -162.440 where: short stacking energy: -80.763 Base-Backbone interact. energy: 0.607 local terms energy: -108.325320 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -217.559609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.559609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.559609 (E_RNA) where: Base-Base interactions energy: -114.330 where: short stacking energy: -60.880 Base-Backbone interact. energy: -0.294 local terms energy: -102.936231 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -9.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -207.170944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.170944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.170944 (E_RNA) where: Base-Base interactions energy: -118.890 where: short stacking energy: -69.809 Base-Backbone interact. energy: -0.512 local terms energy: -87.768581 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -126.618758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.618758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.618758 (E_RNA) where: Base-Base interactions energy: -39.973 where: short stacking energy: -35.400 Base-Backbone interact. energy: 0.540 local terms energy: -87.185472 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -6.486 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: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -456.478861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.478861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.478861 (E_RNA) where: Base-Base interactions energy: -325.779 where: short stacking energy: -133.877 Base-Backbone interact. energy: -0.624 local terms energy: -130.076286 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -457.278849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.278849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.278849 (E_RNA) where: Base-Base interactions energy: -308.072 where: short stacking energy: -138.477 Base-Backbone interact. energy: -0.002 local terms energy: -149.204530 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -464.074287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.074287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.074287 (E_RNA) where: Base-Base interactions energy: -325.299 where: short stacking energy: -134.511 Base-Backbone interact. energy: -1.177 local terms energy: -137.598739 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -428.974786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.974786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.974786 (E_RNA) where: Base-Base interactions energy: -293.282 where: short stacking energy: -129.652 Base-Backbone interact. energy: -0.090 local terms energy: -135.601998 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -397.530818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.530818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.530818 (E_RNA) where: Base-Base interactions energy: -283.365 where: short stacking energy: -115.019 Base-Backbone interact. energy: -0.598 local terms energy: -113.567602 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -336.898556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.898556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.898556 (E_RNA) where: Base-Base interactions energy: -238.870 where: short stacking energy: -97.103 Base-Backbone interact. energy: -0.497 local terms energy: -97.532143 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -17.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -269.131977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.131977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.131977 (E_RNA) where: Base-Base interactions energy: -174.514 where: short stacking energy: -83.035 Base-Backbone interact. energy: -0.249 local terms energy: -94.369024 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -17.427 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: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -236.007086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.007086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.007086 (E_RNA) where: Base-Base interactions energy: -132.754 where: short stacking energy: -72.702 Base-Backbone interact. energy: -0.283 local terms energy: -102.969830 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -14.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -228.542435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.542435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.542435 (E_RNA) where: Base-Base interactions energy: -129.081 where: short stacking energy: -70.881 Base-Backbone interact. energy: -0.289 local terms energy: -99.172726 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -12.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -133.354649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.354649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.354649 (E_RNA) where: Base-Base interactions energy: -54.363 where: short stacking energy: -50.732 Base-Backbone interact. energy: -0.195 local terms energy: -78.797175 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -6.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -462.820609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.820609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.820609 (E_RNA) where: Base-Base interactions energy: -328.212 where: short stacking energy: -132.743 Base-Backbone interact. energy: -0.912 local terms energy: -133.697173 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -25.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -458.146686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.146686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.146686 (E_RNA) where: Base-Base interactions energy: -322.248 where: short stacking energy: -135.199 Base-Backbone interact. energy: 0.226 local terms energy: -136.124133 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -33.592 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: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -452.024038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.024038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.024038 (E_RNA) where: Base-Base interactions energy: -293.504 where: short stacking energy: -139.877 Base-Backbone interact. energy: -0.004 local terms energy: -158.516728 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -436.323181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.323181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.323181 (E_RNA) where: Base-Base interactions energy: -288.465 where: short stacking energy: -131.548 Base-Backbone interact. energy: 0.380 local terms energy: -148.238219 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -39.228 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: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -391.486724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.486724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.486724 (E_RNA) where: Base-Base interactions energy: -269.131 where: short stacking energy: -111.290 Base-Backbone interact. energy: -0.413 local terms energy: -121.942434 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -23.190 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: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -369.183893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.183893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.183893 (E_RNA) where: Base-Base interactions energy: -249.828 where: short stacking energy: -111.808 Base-Backbone interact. energy: -0.015 local terms energy: -119.340383 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -294.134778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.134778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.134778 (E_RNA) where: Base-Base interactions energy: -179.878 where: short stacking energy: -87.163 Base-Backbone interact. energy: -0.332 local terms energy: -113.924872 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -248.867086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.867086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.867086 (E_RNA) where: Base-Base interactions energy: -153.131 where: short stacking energy: -80.467 Base-Backbone interact. energy: 1.661 local terms energy: -97.396969 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -11.453 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: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -230.333134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.333134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.333134 (E_RNA) where: Base-Base interactions energy: -142.749 where: short stacking energy: -74.095 Base-Backbone interact. energy: -0.046 local terms energy: -87.538607 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -16.598 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: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -137.475470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.475470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.475470 (E_RNA) where: Base-Base interactions energy: -49.468 where: short stacking energy: -47.236 Base-Backbone interact. energy: 2.441 local terms energy: -90.447808 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -5.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -482.898683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.898683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.898683 (E_RNA) where: Base-Base interactions energy: -334.666 where: short stacking energy: -144.244 Base-Backbone interact. energy: -1.839 local terms energy: -146.393617 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -18.685 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: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -458.935869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.935869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.935869 (E_RNA) where: Base-Base interactions energy: -324.697 where: short stacking energy: -125.448 Base-Backbone interact. energy: 0.547 local terms energy: -134.785501 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -26.414 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: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -449.436770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.436770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.436770 (E_RNA) where: Base-Base interactions energy: -301.197 where: short stacking energy: -133.701 Base-Backbone interact. energy: -0.073 local terms energy: -148.166798 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -444.891384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.891384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.891384 (E_RNA) where: Base-Base interactions energy: -303.176 where: short stacking energy: -132.796 Base-Backbone interact. energy: -0.002 local terms energy: -141.713007 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -374.964939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.964939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.964939 (E_RNA) where: Base-Base interactions energy: -272.323 where: short stacking energy: -110.640 Base-Backbone interact. energy: -0.383 local terms energy: -102.259138 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -24.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -358.624975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.624975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.624975 (E_RNA) where: Base-Base interactions energy: -240.383 where: short stacking energy: -92.791 Base-Backbone interact. energy: -0.204 local terms energy: -118.037843 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -252.962364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.962364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.962364 (E_RNA) where: Base-Base interactions energy: -142.227 where: short stacking energy: -72.175 Base-Backbone interact. energy: 1.279 local terms energy: -112.014182 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -15.690 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: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -265.029565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.029565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.029565 (E_RNA) where: Base-Base interactions energy: -161.728 where: short stacking energy: -73.518 Base-Backbone interact. energy: 0.225 local terms energy: -103.526396 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -10.029 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: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -137.379784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.379784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.379784 (E_RNA) where: Base-Base interactions energy: -62.865 where: short stacking energy: -56.229 Base-Backbone interact. energy: -0.424 local terms energy: -74.091044 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -5.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -203.587952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.587952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.587952 (E_RNA) where: Base-Base interactions energy: -120.323 where: short stacking energy: -56.872 Base-Backbone interact. energy: -1.023 local terms energy: -82.241758 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -9.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -482.398564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.398564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.398564 (E_RNA) where: Base-Base interactions energy: -329.059 where: short stacking energy: -137.535 Base-Backbone interact. energy: -1.052 local terms energy: -152.287034 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -441.653687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.653687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.653687 (E_RNA) where: Base-Base interactions energy: -296.370 where: short stacking energy: -141.120 Base-Backbone interact. energy: -0.001 local terms energy: -145.282991 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -460.016051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.016051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.016051 (E_RNA) where: Base-Base interactions energy: -326.118 where: short stacking energy: -141.317 Base-Backbone interact. energy: -1.013 local terms energy: -132.884394 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -444.018014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.018014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.018014 (E_RNA) where: Base-Base interactions energy: -294.166 where: short stacking energy: -136.386 Base-Backbone interact. energy: -0.010 local terms energy: -149.842300 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -44.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -379.159302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.159302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.159302 (E_RNA) where: Base-Base interactions energy: -253.706 where: short stacking energy: -120.807 Base-Backbone interact. energy: -0.089 local terms energy: -125.363642 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -26.129 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: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -335.720686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.720686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.720686 (E_RNA) where: Base-Base interactions energy: -231.791 where: short stacking energy: -87.655 Base-Backbone interact. energy: -0.096 local terms energy: -103.833822 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -17.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -260.083684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.083684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.083684 (E_RNA) where: Base-Base interactions energy: -142.479 where: short stacking energy: -88.118 Base-Backbone interact. energy: -0.112 local terms energy: -117.492998 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -17.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -246.420136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.420136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.420136 (E_RNA) where: Base-Base interactions energy: -145.883 where: short stacking energy: -81.669 Base-Backbone interact. energy: -1.084 local terms energy: -99.452810 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -17.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -138.072853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.072853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.072853 (E_RNA) where: Base-Base interactions energy: -58.866 where: short stacking energy: -39.720 Base-Backbone interact. energy: -0.308 local terms energy: -78.898781 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -3.637 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: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -206.755980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.755980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.755980 (E_RNA) where: Base-Base interactions energy: -119.756 where: short stacking energy: -61.666 Base-Backbone interact. energy: 0.467 local terms energy: -87.467223 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -5.887 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: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -474.501139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.501139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.501139 (E_RNA) where: Base-Base interactions energy: -329.860 where: short stacking energy: -145.402 Base-Backbone interact. energy: -0.382 local terms energy: -144.258372 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -456.920503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.920503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.920503 (E_RNA) where: Base-Base interactions energy: -309.327 where: short stacking energy: -146.453 Base-Backbone interact. energy: -0.208 local terms energy: -147.385990 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -442.247434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.247434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.247434 (E_RNA) where: Base-Base interactions energy: -297.047 where: short stacking energy: -142.129 Base-Backbone interact. energy: -0.153 local terms energy: -145.046567 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -441.991583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.991583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.991583 (E_RNA) where: Base-Base interactions energy: -303.867 where: short stacking energy: -135.975 Base-Backbone interact. energy: -0.458 local terms energy: -137.667034 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -22.493 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: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -378.407928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.407928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.407928 (E_RNA) where: Base-Base interactions energy: -265.393 where: short stacking energy: -117.907 Base-Backbone interact. energy: -0.056 local terms energy: -112.959556 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -29.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -354.756052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.756052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.756052 (E_RNA) where: Base-Base interactions energy: -249.390 where: short stacking energy: -103.472 Base-Backbone interact. energy: -0.365 local terms energy: -105.001049 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -18.136 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: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -246.343375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.343375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.343375 (E_RNA) where: Base-Base interactions energy: -136.450 where: short stacking energy: -79.930 Base-Backbone interact. energy: -0.375 local terms energy: -109.518377 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -12.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -270.934847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.934847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.934847 (E_RNA) where: Base-Base interactions energy: -156.215 where: short stacking energy: -99.648 Base-Backbone interact. energy: -0.034 local terms energy: -114.686238 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -29.653 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: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -237.493762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.493762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.493762 (E_RNA) where: Base-Base interactions energy: -132.740 where: short stacking energy: -69.612 Base-Backbone interact. energy: -0.747 local terms energy: -104.006600 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -130.387639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.387639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.387639 (E_RNA) where: Base-Base interactions energy: -54.173 where: short stacking energy: -49.630 Base-Backbone interact. energy: -0.663 local terms energy: -75.551108 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -2.955 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -473.257282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.257282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.257282 (E_RNA) where: Base-Base interactions energy: -328.874 where: short stacking energy: -136.358 Base-Backbone interact. energy: -0.113 local terms energy: -144.270321 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -447.719363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.719363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.719363 (E_RNA) where: Base-Base interactions energy: -302.966 where: short stacking energy: -136.191 Base-Backbone interact. energy: -0.070 local terms energy: -144.683296 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -42.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -455.137813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.137813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.137813 (E_RNA) where: Base-Base interactions energy: -307.869 where: short stacking energy: -139.676 Base-Backbone interact. energy: -0.216 local terms energy: -147.052015 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -448.278819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.278819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.278819 (E_RNA) where: Base-Base interactions energy: -307.919 where: short stacking energy: -120.988 Base-Backbone interact. energy: 2.736 local terms energy: -143.095670 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -32.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -365.113550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.113550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.113550 (E_RNA) where: Base-Base interactions energy: -243.151 where: short stacking energy: -103.442 Base-Backbone interact. energy: -0.229 local terms energy: -121.733286 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -23.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -353.884758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.884758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.884758 (E_RNA) where: Base-Base interactions energy: -251.587 where: short stacking energy: -102.756 Base-Backbone interact. energy: -1.281 local terms energy: -101.017154 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -14.882 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: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -260.217072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.217072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.217072 (E_RNA) where: Base-Base interactions energy: -145.260 where: short stacking energy: -90.589 Base-Backbone interact. energy: -0.048 local terms energy: -114.909076 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -230.920308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.920308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.920308 (E_RNA) where: Base-Base interactions energy: -138.797 where: short stacking energy: -78.472 Base-Backbone interact. energy: 0.309 local terms energy: -92.432361 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -7.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -207.708593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.708593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.708593 (E_RNA) where: Base-Base interactions energy: -106.394 where: short stacking energy: -58.843 Base-Backbone interact. energy: 0.108 local terms energy: -101.422175 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -13.244 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: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -138.336199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.336199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.336199 (E_RNA) where: Base-Base interactions energy: -67.536 where: short stacking energy: -65.642 Base-Backbone interact. energy: -0.389 local terms energy: -70.411476 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -6.257 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: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -480.174209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.174209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.174209 (E_RNA) where: Base-Base interactions energy: -337.899 where: short stacking energy: -136.512 Base-Backbone interact. energy: -2.066 local terms energy: -140.209612 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -449.332089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.332089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.332089 (E_RNA) where: Base-Base interactions energy: -300.463 where: short stacking energy: -136.601 Base-Backbone interact. energy: -0.692 local terms energy: -148.177235 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -46.100 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: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -445.638455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.638455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.638455 (E_RNA) where: Base-Base interactions energy: -317.340 where: short stacking energy: -126.014 Base-Backbone interact. energy: 2.593 local terms energy: -130.891163 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -32.373 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: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -434.167145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.167145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.167145 (E_RNA) where: Base-Base interactions energy: -298.112 where: short stacking energy: -137.190 Base-Backbone interact. energy: -0.010 local terms energy: -136.045190 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -360.964326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.964326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.964326 (E_RNA) where: Base-Base interactions energy: -243.437 where: short stacking energy: -102.446 Base-Backbone interact. energy: 0.077 local terms energy: -117.604748 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -17.305 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: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -370.193529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.193529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.193529 (E_RNA) where: Base-Base interactions energy: -249.997 where: short stacking energy: -102.026 Base-Backbone interact. energy: -1.145 local terms energy: -119.051925 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -17.180 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: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -270.710148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.710148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.710148 (E_RNA) where: Base-Base interactions energy: -162.617 where: short stacking energy: -88.407 Base-Backbone interact. energy: -0.439 local terms energy: -107.654134 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -17.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -217.867087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.867087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.867087 (E_RNA) where: Base-Base interactions energy: -120.717 where: short stacking energy: -56.610 Base-Backbone interact. energy: -0.166 local terms energy: -96.984031 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -8.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -215.938991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.938991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.938991 (E_RNA) where: Base-Base interactions energy: -134.753 where: short stacking energy: -68.610 Base-Backbone interact. energy: -1.309 local terms energy: -79.877091 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -3.768 tors. eta vs tors. theta energy: -12.810 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: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -139.415390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.415390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.415390 (E_RNA) where: Base-Base interactions energy: -47.748 where: short stacking energy: -42.170 Base-Backbone interact. energy: -0.269 local terms energy: -91.398103 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -12.844 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: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -471.910106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.910106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.910106 (E_RNA) where: Base-Base interactions energy: -334.756 where: short stacking energy: -137.919 Base-Backbone interact. energy: -1.968 local terms energy: -135.186131 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -463.250278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.250278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.250278 (E_RNA) where: Base-Base interactions energy: -312.124 where: short stacking energy: -148.190 Base-Backbone interact. energy: -0.031 local terms energy: -151.095039 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -44.735 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: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -447.876508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.876508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.876508 (E_RNA) where: Base-Base interactions energy: -316.180 where: short stacking energy: -126.595 Base-Backbone interact. energy: 1.129 local terms energy: -132.825313 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -34.030 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: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -436.784543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.784543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.784543 (E_RNA) where: Base-Base interactions energy: -294.107 where: short stacking energy: -129.439 Base-Backbone interact. energy: 0.398 local terms energy: -143.075172 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -385.201446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.201446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.201446 (E_RNA) where: Base-Base interactions energy: -261.649 where: short stacking energy: -110.395 Base-Backbone interact. energy: 0.369 local terms energy: -123.921231 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -24.792 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: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -363.609186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.609186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.609186 (E_RNA) where: Base-Base interactions energy: -245.846 where: short stacking energy: -105.304 Base-Backbone interact. energy: 0.138 local terms energy: -117.900429 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -28.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -271.551448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.551448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.551448 (E_RNA) where: Base-Base interactions energy: -159.679 where: short stacking energy: -72.520 Base-Backbone interact. energy: -0.486 local terms energy: -111.385754 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -8.545 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: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -233.959058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.959058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.959058 (E_RNA) where: Base-Base interactions energy: -125.041 where: short stacking energy: -70.285 Base-Backbone interact. energy: -0.890 local terms energy: -108.028803 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -17.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -219.291779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.291779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.291779 (E_RNA) where: Base-Base interactions energy: -118.013 where: short stacking energy: -69.091 Base-Backbone interact. energy: -0.171 local terms energy: -101.107950 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -8.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -125.429763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.429763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.429763 (E_RNA) where: Base-Base interactions energy: -39.755 where: short stacking energy: -36.840 Base-Backbone interact. energy: -0.198 local terms energy: -85.476561 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -13.281 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: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -470.533272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.533272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.533272 (E_RNA) where: Base-Base interactions energy: -327.955 where: short stacking energy: -132.883 Base-Backbone interact. energy: 1.028 local terms energy: -143.606060 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -462.660657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.660657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.660657 (E_RNA) where: Base-Base interactions energy: -316.502 where: short stacking energy: -144.242 Base-Backbone interact. energy: -0.124 local terms energy: -146.034437 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -446.664251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.664251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.664251 (E_RNA) where: Base-Base interactions energy: -314.385 where: short stacking energy: -129.130 Base-Backbone interact. energy: 0.463 local terms energy: -132.741953 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -440.936115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.936115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.936115 (E_RNA) where: Base-Base interactions energy: -300.497 where: short stacking energy: -137.279 Base-Backbone interact. energy: 0.952 local terms energy: -141.391624 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -389.214236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.214236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.214236 (E_RNA) where: Base-Base interactions energy: -265.026 where: short stacking energy: -113.600 Base-Backbone interact. energy: -0.775 local terms energy: -123.413507 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -26.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -369.943473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.943473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.943473 (E_RNA) where: Base-Base interactions energy: -251.045 where: short stacking energy: -103.684 Base-Backbone interact. energy: -0.265 local terms energy: -118.632923 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -21.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -286.380250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.380250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.380250 (E_RNA) where: Base-Base interactions energy: -170.748 where: short stacking energy: -85.417 Base-Backbone interact. energy: -0.128 local terms energy: -115.503794 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -17.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -218.289641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.289641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.289641 (E_RNA) where: Base-Base interactions energy: -125.585 where: short stacking energy: -77.724 Base-Backbone interact. energy: -0.781 local terms energy: -91.923787 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -12.409 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: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -228.436291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.436291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.436291 (E_RNA) where: Base-Base interactions energy: -141.526 where: short stacking energy: -78.834 Base-Backbone interact. energy: -0.446 local terms energy: -86.464822 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -15.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -135.869463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.869463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.869463 (E_RNA) where: Base-Base interactions energy: -55.213 where: short stacking energy: -34.200 Base-Backbone interact. energy: -0.656 local terms energy: -80.000353 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: 3.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -451.105881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.105881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.105881 (E_RNA) where: Base-Base interactions energy: -323.344 where: short stacking energy: -121.993 Base-Backbone interact. energy: -1.054 local terms energy: -126.708022 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -31.178 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: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -457.595544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.595544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.595544 (E_RNA) where: Base-Base interactions energy: -313.893 where: short stacking energy: -137.875 Base-Backbone interact. energy: -0.111 local terms energy: -143.591876 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -443.057222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.057222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.057222 (E_RNA) where: Base-Base interactions energy: -320.009 where: short stacking energy: -127.764 Base-Backbone interact. energy: -0.439 local terms energy: -122.609658 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -18.674 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: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -424.816841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.816841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.816841 (E_RNA) where: Base-Base interactions energy: -288.922 where: short stacking energy: -127.662 Base-Backbone interact. energy: -0.089 local terms energy: -135.805002 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -41.246 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: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -391.953895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.953895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.953895 (E_RNA) where: Base-Base interactions energy: -260.144 where: short stacking energy: -117.948 Base-Backbone interact. energy: -0.356 local terms energy: -131.454012 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -30.629 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: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -378.746314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.746314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.746314 (E_RNA) where: Base-Base interactions energy: -265.732 where: short stacking energy: -102.514 Base-Backbone interact. energy: -0.852 local terms energy: -112.162253 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -280.595109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.595109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.595109 (E_RNA) where: Base-Base interactions energy: -172.417 where: short stacking energy: -87.095 Base-Backbone interact. energy: -0.439 local terms energy: -107.738905 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -12.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -242.437897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.437897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.437897 (E_RNA) where: Base-Base interactions energy: -146.903 where: short stacking energy: -79.272 Base-Backbone interact. energy: -0.109 local terms energy: -95.425891 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -15.212 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: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -202.029845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.029845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.029845 (E_RNA) where: Base-Base interactions energy: -106.147 where: short stacking energy: -66.908 Base-Backbone interact. energy: 0.731 local terms energy: -96.613985 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -15.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -135.893006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.893006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.893006 (E_RNA) where: Base-Base interactions energy: -47.316 where: short stacking energy: -47.221 Base-Backbone interact. energy: 5.853 local terms energy: -94.429830 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -8.868 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: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -449.674947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.674947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.674947 (E_RNA) where: Base-Base interactions energy: -318.076 where: short stacking energy: -128.070 Base-Backbone interact. energy: -1.060 local terms energy: -130.539309 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -30.131 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: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -461.228460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.228460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.228460 (E_RNA) where: Base-Base interactions energy: -310.679 where: short stacking energy: -142.818 Base-Backbone interact. energy: -0.022 local terms energy: -150.527815 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -441.395588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.395588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.395588 (E_RNA) where: Base-Base interactions energy: -298.117 where: short stacking energy: -132.781 Base-Backbone interact. energy: 0.819 local terms energy: -144.096924 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -430.822558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.822558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.822558 (E_RNA) where: Base-Base interactions energy: -299.351 where: short stacking energy: -117.911 Base-Backbone interact. energy: 0.051 local terms energy: -131.521849 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -382.562821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.562821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.562821 (E_RNA) where: Base-Base interactions energy: -258.623 where: short stacking energy: -113.199 Base-Backbone interact. energy: -0.113 local terms energy: -123.827301 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -373.747479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.747479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.747479 (E_RNA) where: Base-Base interactions energy: -260.028 where: short stacking energy: -120.928 Base-Backbone interact. energy: 0.558 local terms energy: -114.277262 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -29.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -246.075134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.075134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.075134 (E_RNA) where: Base-Base interactions energy: -146.172 where: short stacking energy: -91.995 Base-Backbone interact. energy: -0.282 local terms energy: -99.621003 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -19.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -276.336471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.336471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.336471 (E_RNA) where: Base-Base interactions energy: -172.382 where: short stacking energy: -71.262 Base-Backbone interact. energy: -0.905 local terms energy: -103.048865 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -13.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -147.081502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.081502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.081502 (E_RNA) where: Base-Base interactions energy: -61.051 where: short stacking energy: -40.425 Base-Backbone interact. energy: 0.624 local terms energy: -86.654870 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -5.841 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: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -214.488866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.488866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.488866 (E_RNA) where: Base-Base interactions energy: -122.386 where: short stacking energy: -65.051 Base-Backbone interact. energy: -0.215 local terms energy: -91.888172 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -10.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -465.076618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.076618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.076618 (E_RNA) where: Base-Base interactions energy: -318.586 where: short stacking energy: -136.178 Base-Backbone interact. energy: -1.342 local terms energy: -145.149004 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -448.348016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.348016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.348016 (E_RNA) where: Base-Base interactions energy: -310.457 where: short stacking energy: -142.898 Base-Backbone interact. energy: -0.218 local terms energy: -137.673788 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -449.048416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.048416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.048416 (E_RNA) where: Base-Base interactions energy: -308.184 where: short stacking energy: -139.936 Base-Backbone interact. energy: -0.131 local terms energy: -140.733177 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -41.229 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: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -399.897093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.897093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.897093 (E_RNA) where: Base-Base interactions energy: -275.232 where: short stacking energy: -114.785 Base-Backbone interact. energy: -0.783 local terms energy: -123.882195 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -28.984 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: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -422.989723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.989723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.989723 (E_RNA) where: Base-Base interactions energy: -304.217 where: short stacking energy: -123.457 Base-Backbone interact. energy: 0.205 local terms energy: -118.978094 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -29.822 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: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -357.306384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.306384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.306384 (E_RNA) where: Base-Base interactions energy: -247.470 where: short stacking energy: -96.283 Base-Backbone interact. energy: -0.996 local terms energy: -108.840476 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -19.162 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: 187 Temperature: 1.200000 Total energy: -257.728381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.728381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.728381 (E_RNA) where: Base-Base interactions energy: -151.926 where: short stacking energy: -92.083 Base-Backbone interact. energy: -0.474 local terms energy: -105.328547 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -16.794 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: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -304.498625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.498625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.498625 (E_RNA) where: Base-Base interactions energy: -196.975 where: short stacking energy: -86.608 Base-Backbone interact. energy: 0.042 local terms energy: -107.565695 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -9.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -167.318195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.318195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.318195 (E_RNA) where: Base-Base interactions energy: -79.468 where: short stacking energy: -44.413 Base-Backbone interact. energy: -1.282 local terms energy: -86.568373 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -4.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -193.227149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.227149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.227149 (E_RNA) where: Base-Base interactions energy: -110.272 where: short stacking energy: -54.172 Base-Backbone interact. energy: 3.302 local terms energy: -86.257258 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -8.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -447.721150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.721150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.721150 (E_RNA) where: Base-Base interactions energy: -308.991 where: short stacking energy: -129.641 Base-Backbone interact. energy: -0.118 local terms energy: -138.612370 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -23.405 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: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -448.946971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.946971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.946971 (E_RNA) where: Base-Base interactions energy: -309.058 where: short stacking energy: -129.179 Base-Backbone interact. energy: -1.043 local terms energy: -138.845994 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -430.980491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.980491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.980491 (E_RNA) where: Base-Base interactions energy: -278.303 where: short stacking energy: -122.641 Base-Backbone interact. energy: -0.196 local terms energy: -152.482130 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -398.578990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.578990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.578990 (E_RNA) where: Base-Base interactions energy: -257.316 where: short stacking energy: -122.178 Base-Backbone interact. energy: -0.302 local terms energy: -140.960916 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -20.692 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: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -423.801681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.801681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.801681 (E_RNA) where: Base-Base interactions energy: -295.509 where: short stacking energy: -119.600 Base-Backbone interact. energy: -0.500 local terms energy: -127.792175 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -365.985502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.985502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.985502 (E_RNA) where: Base-Base interactions energy: -255.714 where: short stacking energy: -111.569 Base-Backbone interact. energy: -0.445 local terms energy: -109.826669 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -19.848 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: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -297.894922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.894922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.894922 (E_RNA) where: Base-Base interactions energy: -190.097 where: short stacking energy: -94.293 Base-Backbone interact. energy: 1.020 local terms energy: -108.817114 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -18.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -231.645446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.645446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.645446 (E_RNA) where: Base-Base interactions energy: -131.216 where: short stacking energy: -74.834 Base-Backbone interact. energy: -0.522 local terms energy: -99.908097 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -14.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -222.739055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.739055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.739055 (E_RNA) where: Base-Base interactions energy: -128.917 where: short stacking energy: -82.619 Base-Backbone interact. energy: -0.208 local terms energy: -93.613798 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -14.366 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: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -190.294716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.294716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.294716 (E_RNA) where: Base-Base interactions energy: -98.949 where: short stacking energy: -55.941 Base-Backbone interact. energy: 0.348 local terms energy: -91.693327 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -5.878 tors. eta vs tors. theta energy: -5.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -453.523375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.523375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.523375 (E_RNA) where: Base-Base interactions energy: -309.191 where: short stacking energy: -139.144 Base-Backbone interact. energy: -0.102 local terms energy: -144.230530 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -457.171085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.171085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.171085 (E_RNA) where: Base-Base interactions energy: -307.809 where: short stacking energy: -141.467 Base-Backbone interact. energy: 0.125 local terms energy: -149.487383 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -445.727480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.727480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.727480 (E_RNA) where: Base-Base interactions energy: -310.850 where: short stacking energy: -134.257 Base-Backbone interact. energy: -1.663 local terms energy: -133.215089 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -448.040656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.040656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.040656 (E_RNA) where: Base-Base interactions energy: -321.537 where: short stacking energy: -120.905 Base-Backbone interact. energy: -0.448 local terms energy: -126.056262 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -27.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -378.768742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.768742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.768742 (E_RNA) where: Base-Base interactions energy: -265.213 where: short stacking energy: -116.785 Base-Backbone interact. energy: -0.170 local terms energy: -113.385223 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -351.391143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.391143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.391143 (E_RNA) where: Base-Base interactions energy: -257.756 where: short stacking energy: -106.684 Base-Backbone interact. energy: -0.823 local terms energy: -92.812689 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -20.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -294.512781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.512781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.512781 (E_RNA) where: Base-Base interactions energy: -192.349 where: short stacking energy: -96.466 Base-Backbone interact. energy: -0.233 local terms energy: -101.931263 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -19.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -238.487962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.487962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.487962 (E_RNA) where: Base-Base interactions energy: -140.826 where: short stacking energy: -74.202 Base-Backbone interact. energy: -0.164 local terms energy: -97.498371 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -11.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -206.586848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.586848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.586848 (E_RNA) where: Base-Base interactions energy: -112.361 where: short stacking energy: -71.467 Base-Backbone interact. energy: -0.253 local terms energy: -93.972989 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -9.837 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: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -180.640213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.640213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.640213 (E_RNA) where: Base-Base interactions energy: -105.620 where: short stacking energy: -57.999 Base-Backbone interact. energy: 0.121 local terms energy: -75.141320 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: 2.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -456.443391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.443391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.443391 (E_RNA) where: Base-Base interactions energy: -307.309 where: short stacking energy: -138.720 Base-Backbone interact. energy: -0.777 local terms energy: -148.358183 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -37.846 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: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -453.789885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.789885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.789885 (E_RNA) where: Base-Base interactions energy: -302.461 where: short stacking energy: -143.035 Base-Backbone interact. energy: -0.060 local terms energy: -151.269008 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -43.861 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: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -425.967358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.967358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.967358 (E_RNA) where: Base-Base interactions energy: -292.516 where: short stacking energy: -116.201 Base-Backbone interact. energy: -0.509 local terms energy: -132.941901 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -31.768 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: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -420.955914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.955914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.955914 (E_RNA) where: Base-Base interactions energy: -302.603 where: short stacking energy: -115.058 Base-Backbone interact. energy: -0.392 local terms energy: -117.961496 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -22.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -384.505834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.505834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.505834 (E_RNA) where: Base-Base interactions energy: -256.060 where: short stacking energy: -120.603 Base-Backbone interact. energy: 1.618 local terms energy: -130.064033 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -30.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -379.029886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.029886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.029886 (E_RNA) where: Base-Base interactions energy: -257.470 where: short stacking energy: -114.462 Base-Backbone interact. energy: -0.082 local terms energy: -121.477016 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -29.269 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: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -225.907680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.907680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.907680 (E_RNA) where: Base-Base interactions energy: -126.948 where: short stacking energy: -71.726 Base-Backbone interact. energy: 0.927 local terms energy: -99.886206 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -9.543 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: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -263.690615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.690615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.690615 (E_RNA) where: Base-Base interactions energy: -152.304 where: short stacking energy: -68.747 Base-Backbone interact. energy: 0.785 local terms energy: -112.171829 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -16.707 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: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -183.698153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.698153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.698153 (E_RNA) where: Base-Base interactions energy: -97.469 where: short stacking energy: -54.665 Base-Backbone interact. energy: -0.576 local terms energy: -85.653324 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -2.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -152.782527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.782527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.782527 (E_RNA) where: Base-Base interactions energy: -60.788 where: short stacking energy: -59.389 Base-Backbone interact. energy: 0.366 local terms energy: -92.360373 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -3.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -450.701952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.701952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.701952 (E_RNA) where: Base-Base interactions energy: -312.102 where: short stacking energy: -139.892 Base-Backbone interact. energy: 0.565 local terms energy: -139.165333 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -37.424 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: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -445.687975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.687975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.687975 (E_RNA) where: Base-Base interactions energy: -304.567 where: short stacking energy: -132.722 Base-Backbone interact. energy: -0.285 local terms energy: -140.835862 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -13.388 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: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -440.398235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.398235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.398235 (E_RNA) where: Base-Base interactions energy: -305.667 where: short stacking energy: -135.994 Base-Backbone interact. energy: -0.605 local terms energy: -134.126471 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -391.216585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.216585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.216585 (E_RNA) where: Base-Base interactions energy: -262.555 where: short stacking energy: -129.133 Base-Backbone interact. energy: -0.545 local terms energy: -128.116968 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -31.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -425.519967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.519967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.519967 (E_RNA) where: Base-Base interactions energy: -306.517 where: short stacking energy: -119.652 Base-Backbone interact. energy: -0.030 local terms energy: -118.972135 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -30.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -372.412527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.412527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.412527 (E_RNA) where: Base-Base interactions energy: -256.356 where: short stacking energy: -115.858 Base-Backbone interact. energy: -0.156 local terms energy: -115.900236 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -231.441791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.441791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.441791 (E_RNA) where: Base-Base interactions energy: -130.990 where: short stacking energy: -78.104 Base-Backbone interact. energy: -0.156 local terms energy: -100.295354 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -13.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -248.179288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.179288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.179288 (E_RNA) where: Base-Base interactions energy: -142.641 where: short stacking energy: -75.418 Base-Backbone interact. energy: -0.670 local terms energy: -104.868262 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -11.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -211.920855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.920855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.920855 (E_RNA) where: Base-Base interactions energy: -114.895 where: short stacking energy: -64.355 Base-Backbone interact. energy: -0.278 local terms energy: -96.747680 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -11.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -171.438198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.438198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.438198 (E_RNA) where: Base-Base interactions energy: -91.137 where: short stacking energy: -55.732 Base-Backbone interact. energy: -0.460 local terms energy: -79.841148 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -7.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -464.484243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.484243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.484243 (E_RNA) where: Base-Base interactions energy: -306.832 where: short stacking energy: -141.230 Base-Backbone interact. energy: -0.409 local terms energy: -157.243445 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -39.087 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: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -454.889876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.889876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.889876 (E_RNA) where: Base-Base interactions energy: -306.504 where: short stacking energy: -133.276 Base-Backbone interact. energy: -1.651 local terms energy: -146.735220 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -433.594980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.594980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.594980 (E_RNA) where: Base-Base interactions energy: -295.194 where: short stacking energy: -128.076 Base-Backbone interact. energy: -0.802 local terms energy: -137.598654 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -395.991168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.991168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.991168 (E_RNA) where: Base-Base interactions energy: -258.822 where: short stacking energy: -112.157 Base-Backbone interact. energy: -0.342 local terms energy: -136.827068 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -31.337 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: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -423.795160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.795160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.795160 (E_RNA) where: Base-Base interactions energy: -307.428 where: short stacking energy: -122.070 Base-Backbone interact. energy: -0.264 local terms energy: -116.102903 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -353.168228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.168228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.168228 (E_RNA) where: Base-Base interactions energy: -231.302 where: short stacking energy: -100.113 Base-Backbone interact. energy: -0.024 local terms energy: -121.842768 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -17.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -269.840451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.840451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.840451 (E_RNA) where: Base-Base interactions energy: -161.802 where: short stacking energy: -78.214 Base-Backbone interact. energy: -0.308 local terms energy: -107.730869 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -221.858704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.858704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.858704 (E_RNA) where: Base-Base interactions energy: -126.263 where: short stacking energy: -67.601 Base-Backbone interact. energy: 0.033 local terms energy: -95.628940 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -13.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -212.637187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.637187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.637187 (E_RNA) where: Base-Base interactions energy: -127.749 where: short stacking energy: -59.431 Base-Backbone interact. energy: -0.722 local terms energy: -84.166429 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -13.720 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: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -189.002108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.002108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.002108 (E_RNA) where: Base-Base interactions energy: -112.232 where: short stacking energy: -51.593 Base-Backbone interact. energy: 0.343 local terms energy: -77.113044 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -2.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -456.061464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.061464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.061464 (E_RNA) where: Base-Base interactions energy: -309.781 where: short stacking energy: -147.366 Base-Backbone interact. energy: -0.052 local terms energy: -146.228689 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -44.647 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: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -464.762758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.762758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.762758 (E_RNA) where: Base-Base interactions energy: -320.042 where: short stacking energy: -144.860 Base-Backbone interact. energy: 0.144 local terms energy: -144.864305 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -41.363 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: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -448.630212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.630212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.630212 (E_RNA) where: Base-Base interactions energy: -312.470 where: short stacking energy: -127.631 Base-Backbone interact. energy: -1.018 local terms energy: -135.142566 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -404.385435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.385435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.385435 (E_RNA) where: Base-Base interactions energy: -269.897 where: short stacking energy: -116.311 Base-Backbone interact. energy: -0.235 local terms energy: -134.253480 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -30.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -426.657463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.657463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.657463 (E_RNA) where: Base-Base interactions energy: -300.208 where: short stacking energy: -119.828 Base-Backbone interact. energy: -0.371 local terms energy: -126.078306 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -356.327492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.327492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.327492 (E_RNA) where: Base-Base interactions energy: -234.381 where: short stacking energy: -117.788 Base-Backbone interact. energy: -0.299 local terms energy: -121.647655 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -28.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -265.012802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.012802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.012802 (E_RNA) where: Base-Base interactions energy: -161.741 where: short stacking energy: -80.790 Base-Backbone interact. energy: -0.617 local terms energy: -102.655282 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -10.250 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: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -214.155092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.155092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.155092 (E_RNA) where: Base-Base interactions energy: -126.553 where: short stacking energy: -63.502 Base-Backbone interact. energy: -0.164 local terms energy: -87.437488 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -10.518 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: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -208.617694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.617694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.617694 (E_RNA) where: Base-Base interactions energy: -123.406 where: short stacking energy: -61.680 Base-Backbone interact. energy: 0.080 local terms energy: -85.291485 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -1.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -192.241329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.241329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.241329 (E_RNA) where: Base-Base interactions energy: -117.490 where: short stacking energy: -61.332 Base-Backbone interact. energy: -0.358 local terms energy: -74.392852 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -3.096 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: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -464.821548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.821548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.821548 (E_RNA) where: Base-Base interactions energy: -311.072 where: short stacking energy: -138.265 Base-Backbone interact. energy: -0.084 local terms energy: -153.665953 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -459.941283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.941283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.941283 (E_RNA) where: Base-Base interactions energy: -308.867 where: short stacking energy: -143.977 Base-Backbone interact. energy: -0.039 local terms energy: -151.034916 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -449.389651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.389651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.389651 (E_RNA) where: Base-Base interactions energy: -315.321 where: short stacking energy: -131.684 Base-Backbone interact. energy: -0.562 local terms energy: -133.506767 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -411.049437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.049437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.049437 (E_RNA) where: Base-Base interactions energy: -277.616 where: short stacking energy: -126.070 Base-Backbone interact. energy: -0.012 local terms energy: -133.420578 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -38.602 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: 194 Temperature: 1.100000 Total energy: -422.828395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.828395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.828395 (E_RNA) where: Base-Base interactions energy: -293.399 where: short stacking energy: -123.460 Base-Backbone interact. energy: -0.104 local terms energy: -129.325170 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -26.862 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: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -354.459224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.459224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.459224 (E_RNA) where: Base-Base interactions energy: -238.577 where: short stacking energy: -110.218 Base-Backbone interact. energy: -0.873 local terms energy: -115.008946 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -29.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -288.251977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.251977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.251977 (E_RNA) where: Base-Base interactions energy: -174.140 where: short stacking energy: -84.285 Base-Backbone interact. energy: -0.034 local terms energy: -114.077412 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -16.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -235.077755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.077755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.077755 (E_RNA) where: Base-Base interactions energy: -151.156 where: short stacking energy: -76.261 Base-Backbone interact. energy: 1.013 local terms energy: -84.934319 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -10.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -218.050961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.050961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.050961 (E_RNA) where: Base-Base interactions energy: -127.435 where: short stacking energy: -60.757 Base-Backbone interact. energy: -0.336 local terms energy: -90.280318 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -211.862405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.862405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.862405 (E_RNA) where: Base-Base interactions energy: -124.842 where: short stacking energy: -65.766 Base-Backbone interact. energy: -0.336 local terms energy: -86.683842 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -5.672 tors. eta vs tors. theta energy: -8.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -456.591808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.591808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.591808 (E_RNA) where: Base-Base interactions energy: -320.637 where: short stacking energy: -137.146 Base-Backbone interact. energy: -0.179 local terms energy: -135.775795 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -18.006 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: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -450.624029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.624029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.624029 (E_RNA) where: Base-Base interactions energy: -305.636 where: short stacking energy: -137.101 Base-Backbone interact. energy: -0.719 local terms energy: -144.269455 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -435.252885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.252885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.252885 (E_RNA) where: Base-Base interactions energy: -283.842 where: short stacking energy: -136.102 Base-Backbone interact. energy: -0.619 local terms energy: -150.791226 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -429.245132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.245132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.245132 (E_RNA) where: Base-Base interactions energy: -297.845 where: short stacking energy: -123.859 Base-Backbone interact. energy: -0.485 local terms energy: -130.914909 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -408.455081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.455081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.455081 (E_RNA) where: Base-Base interactions energy: -269.214 where: short stacking energy: -120.148 Base-Backbone interact. energy: -0.146 local terms energy: -139.095888 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -346.575254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.575254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.575254 (E_RNA) where: Base-Base interactions energy: -240.179 where: short stacking energy: -95.297 Base-Backbone interact. energy: 0.241 local terms energy: -106.637004 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -19.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -297.707814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.707814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.707814 (E_RNA) where: Base-Base interactions energy: -191.563 where: short stacking energy: -94.905 Base-Backbone interact. energy: -0.442 local terms energy: -105.702887 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -246.696941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.696941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.696941 (E_RNA) where: Base-Base interactions energy: -140.676 where: short stacking energy: -75.289 Base-Backbone interact. energy: -0.120 local terms energy: -105.901237 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -16.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -212.049561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.049561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.049561 (E_RNA) where: Base-Base interactions energy: -122.057 where: short stacking energy: -60.749 Base-Backbone interact. energy: -0.262 local terms energy: -89.730121 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -8.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -230.370344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.370344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.370344 (E_RNA) where: Base-Base interactions energy: -135.673 where: short stacking energy: -71.892 Base-Backbone interact. energy: -0.247 local terms energy: -94.450363 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -9.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -471.760620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.760620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.760620 (E_RNA) where: Base-Base interactions energy: -326.308 where: short stacking energy: -140.055 Base-Backbone interact. energy: 1.218 local terms energy: -146.670238 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -33.037 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: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -455.890271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.890271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.890271 (E_RNA) where: Base-Base interactions energy: -304.746 where: short stacking energy: -137.843 Base-Backbone interact. energy: -0.213 local terms energy: -150.931358 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -39.598 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: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -436.540408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.540408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.540408 (E_RNA) where: Base-Base interactions energy: -314.610 where: short stacking energy: -128.673 Base-Backbone interact. energy: 0.534 local terms energy: -122.464502 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -30.884 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: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -420.088586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.088586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.088586 (E_RNA) where: Base-Base interactions energy: -286.575 where: short stacking energy: -128.719 Base-Backbone interact. energy: -0.117 local terms energy: -133.396118 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -371.386954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.386954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.386954 (E_RNA) where: Base-Base interactions energy: -251.194 where: short stacking energy: -110.548 Base-Backbone interact. energy: 2.137 local terms energy: -122.330638 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -31.535 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: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -357.672757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.672757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.672757 (E_RNA) where: Base-Base interactions energy: -234.004 where: short stacking energy: -103.761 Base-Backbone interact. energy: -0.169 local terms energy: -123.499619 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -19.532 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: 196 Temperature: 1.200000 Total energy: -293.507693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.507693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.507693 (E_RNA) where: Base-Base interactions energy: -179.726 where: short stacking energy: -92.574 Base-Backbone interact. energy: -0.498 local terms energy: -113.284069 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -19.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -230.339352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.339352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.339352 (E_RNA) where: Base-Base interactions energy: -141.696 where: short stacking energy: -88.076 Base-Backbone interact. energy: -0.087 local terms energy: -88.556040 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -18.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -239.830465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.830465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.830465 (E_RNA) where: Base-Base interactions energy: -140.811 where: short stacking energy: -86.807 Base-Backbone interact. energy: -0.290 local terms energy: -98.729491 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -20.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -189.612224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.612224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.612224 (E_RNA) where: Base-Base interactions energy: -103.063 where: short stacking energy: -60.823 Base-Backbone interact. energy: -0.608 local terms energy: -85.941043 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -9.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -461.921853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.921853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.921853 (E_RNA) where: Base-Base interactions energy: -323.788 where: short stacking energy: -139.543 Base-Backbone interact. energy: 0.509 local terms energy: -138.643234 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -33.762 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: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -455.735652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.735652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.735652 (E_RNA) where: Base-Base interactions energy: -324.249 where: short stacking energy: -134.096 Base-Backbone interact. energy: -0.583 local terms energy: -130.904367 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -459.331630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.331630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.331630 (E_RNA) where: Base-Base interactions energy: -308.234 where: short stacking energy: -148.363 Base-Backbone interact. energy: -0.038 local terms energy: -151.059378 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -45.310 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: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -437.257185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.257185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.257185 (E_RNA) where: Base-Base interactions energy: -305.777 where: short stacking energy: -141.128 Base-Backbone interact. energy: -0.627 local terms energy: -130.852903 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -40.348 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: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -394.743756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.743756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.743756 (E_RNA) where: Base-Base interactions energy: -271.284 where: short stacking energy: -117.944 Base-Backbone interact. energy: -0.304 local terms energy: -123.156057 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -378.670951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.670951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.670951 (E_RNA) where: Base-Base interactions energy: -260.554 where: short stacking energy: -126.624 Base-Backbone interact. energy: -0.280 local terms energy: -117.836707 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -309.357957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.357957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.357957 (E_RNA) where: Base-Base interactions energy: -213.854 where: short stacking energy: -88.713 Base-Backbone interact. energy: -0.542 local terms energy: -94.961584 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -15.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -225.845157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.845157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.845157 (E_RNA) where: Base-Base interactions energy: -143.471 where: short stacking energy: -65.997 Base-Backbone interact. energy: -0.481 local terms energy: -81.893921 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -12.047 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: 197 Temperature: 1.300000 Total energy: -220.893835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.893835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.893835 (E_RNA) where: Base-Base interactions energy: -132.727 where: short stacking energy: -71.394 Base-Backbone interact. energy: -1.620 local terms energy: -86.547390 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -4.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -185.901593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.901593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.901593 (E_RNA) where: Base-Base interactions energy: -95.167 where: short stacking energy: -52.436 Base-Backbone interact. energy: 0.116 local terms energy: -90.850671 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -485.373867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.373867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.373867 (E_RNA) where: Base-Base interactions energy: -343.579 where: short stacking energy: -138.862 Base-Backbone interact. energy: -0.613 local terms energy: -141.181682 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -449.509603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.509603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.509603 (E_RNA) where: Base-Base interactions energy: -306.318 where: short stacking energy: -131.270 Base-Backbone interact. energy: -0.577 local terms energy: -142.614566 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -436.190247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.190247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.190247 (E_RNA) where: Base-Base interactions energy: -290.261 where: short stacking energy: -139.159 Base-Backbone interact. energy: -0.068 local terms energy: -145.861313 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -39.001 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: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -436.329488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.329488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.329488 (E_RNA) where: Base-Base interactions energy: -297.101 where: short stacking energy: -127.881 Base-Backbone interact. energy: -0.102 local terms energy: -139.126608 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -376.362385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.362385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.362385 (E_RNA) where: Base-Base interactions energy: -254.303 where: short stacking energy: -110.261 Base-Backbone interact. energy: -1.456 local terms energy: -120.603171 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -28.706 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: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -368.721918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.721918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.721918 (E_RNA) where: Base-Base interactions energy: -254.343 where: short stacking energy: -108.498 Base-Backbone interact. energy: -0.360 local terms energy: -114.019484 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -327.068298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.068298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.068298 (E_RNA) where: Base-Base interactions energy: -212.959 where: short stacking energy: -90.945 Base-Backbone interact. energy: -0.928 local terms energy: -113.180850 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -21.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -243.182238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.182238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.182238 (E_RNA) where: Base-Base interactions energy: -147.384 where: short stacking energy: -68.446 Base-Backbone interact. energy: -1.012 local terms energy: -94.785701 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -14.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -212.801224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.801224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.801224 (E_RNA) where: Base-Base interactions energy: -117.906 where: short stacking energy: -64.822 Base-Backbone interact. energy: 0.386 local terms energy: -95.281165 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -8.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -127.833996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.833996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.833996 (E_RNA) where: Base-Base interactions energy: -44.445 where: short stacking energy: -43.255 Base-Backbone interact. energy: -0.303 local terms energy: -83.086095 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: 2.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -479.389322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.389322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.389322 (E_RNA) where: Base-Base interactions energy: -331.474 where: short stacking energy: -140.950 Base-Backbone interact. energy: 0.770 local terms energy: -148.685160 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -449.393971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.393971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.393971 (E_RNA) where: Base-Base interactions energy: -298.255 where: short stacking energy: -135.209 Base-Backbone interact. energy: -0.003 local terms energy: -151.135564 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -42.102 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: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -433.571571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.571571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.571571 (E_RNA) where: Base-Base interactions energy: -302.727 where: short stacking energy: -129.282 Base-Backbone interact. energy: -1.021 local terms energy: -129.823665 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -433.953462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.953462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.953462 (E_RNA) where: Base-Base interactions energy: -295.716 where: short stacking energy: -145.352 Base-Backbone interact. energy: -0.006 local terms energy: -138.231174 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -359.722706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.722706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.722706 (E_RNA) where: Base-Base interactions energy: -231.631 where: short stacking energy: -105.609 Base-Backbone interact. energy: -1.599 local terms energy: -126.492323 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -370.122156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.122156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.122156 (E_RNA) where: Base-Base interactions energy: -250.896 where: short stacking energy: -107.287 Base-Backbone interact. energy: -1.365 local terms energy: -117.861068 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -23.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -313.330042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.330042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.330042 (E_RNA) where: Base-Base interactions energy: -197.415 where: short stacking energy: -92.390 Base-Backbone interact. energy: -0.492 local terms energy: -115.422673 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -25.788 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: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -240.959797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.959797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.959797 (E_RNA) where: Base-Base interactions energy: -142.203 where: short stacking energy: -63.404 Base-Backbone interact. energy: -0.984 local terms energy: -97.772331 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -6.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -236.615658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.615658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.615658 (E_RNA) where: Base-Base interactions energy: -148.617 where: short stacking energy: -81.188 Base-Backbone interact. energy: -0.485 local terms energy: -87.513909 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -7.654 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -20.567 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: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -120.874861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.874861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.874861 (E_RNA) where: Base-Base interactions energy: -33.614 where: short stacking energy: -27.697 Base-Backbone interact. energy: 2.845 local terms energy: -90.105823 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: 4.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -481.237397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.237397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.237397 (E_RNA) where: Base-Base interactions energy: -332.482 where: short stacking energy: -139.876 Base-Backbone interact. energy: 0.085 local terms energy: -148.839785 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -458.662495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.662495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.662495 (E_RNA) where: Base-Base interactions energy: -320.861 where: short stacking energy: -153.928 Base-Backbone interact. energy: -0.048 local terms energy: -137.753827 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -438.173532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.173532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.173532 (E_RNA) where: Base-Base interactions energy: -304.988 where: short stacking energy: -134.798 Base-Backbone interact. energy: -0.160 local terms energy: -133.024828 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -422.254941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.254941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.254941 (E_RNA) where: Base-Base interactions energy: -297.723 where: short stacking energy: -130.290 Base-Backbone interact. energy: -0.458 local terms energy: -124.074173 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -34.700 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: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -397.406553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.406553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.406553 (E_RNA) where: Base-Base interactions energy: -267.664 where: short stacking energy: -128.931 Base-Backbone interact. energy: -0.253 local terms energy: -129.489457 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -328.839536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.839536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.839536 (E_RNA) where: Base-Base interactions energy: -217.327 where: short stacking energy: -91.161 Base-Backbone interact. energy: -0.203 local terms energy: -111.309685 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -16.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -316.668904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.668904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.668904 (E_RNA) where: Base-Base interactions energy: -205.799 where: short stacking energy: -82.272 Base-Backbone interact. energy: -0.480 local terms energy: -110.389848 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -19.320 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: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -230.487355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.487355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.487355 (E_RNA) where: Base-Base interactions energy: -140.112 where: short stacking energy: -72.397 Base-Backbone interact. energy: -1.491 local terms energy: -88.884683 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -17.471 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: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -132.869719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.869719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.869719 (E_RNA) where: Base-Base interactions energy: -52.115 where: short stacking energy: -44.458 Base-Backbone interact. energy: -0.893 local terms energy: -79.861965 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -10.513 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: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -207.885556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.885556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.885556 (E_RNA) where: Base-Base interactions energy: -110.871 where: short stacking energy: -52.441 Base-Backbone interact. energy: -0.362 local terms energy: -96.653140 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -3.300 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: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -476.772478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.772478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.772478 (E_RNA) where: Base-Base interactions energy: -331.771 where: short stacking energy: -133.269 Base-Backbone interact. energy: -0.159 local terms energy: -144.841743 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -34.520 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: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -464.515892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.515892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.515892 (E_RNA) where: Base-Base interactions energy: -299.218 where: short stacking energy: -147.546 Base-Backbone interact. energy: -0.003 local terms energy: -165.295273 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -49.930 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: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -438.407849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.407849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.407849 (E_RNA) where: Base-Base interactions energy: -301.214 where: short stacking energy: -135.660 Base-Backbone interact. energy: -0.038 local terms energy: -137.156344 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -408.369043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.369043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.369043 (E_RNA) where: Base-Base interactions energy: -276.504 where: short stacking energy: -131.749 Base-Backbone interact. energy: -1.047 local terms energy: -130.818486 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -426.046844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.046844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.046844 (E_RNA) where: Base-Base interactions energy: -293.452 where: short stacking energy: -124.993 Base-Backbone interact. energy: -0.453 local terms energy: -132.141561 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -357.971723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.971723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.971723 (E_RNA) where: Base-Base interactions energy: -231.610 where: short stacking energy: -98.121 Base-Backbone interact. energy: -1.322 local terms energy: -125.039680 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -282.833778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.833778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.833778 (E_RNA) where: Base-Base interactions energy: -174.247 where: short stacking energy: -76.559 Base-Backbone interact. energy: -0.911 local terms energy: -107.675823 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -16.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -222.187910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.187910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.187910 (E_RNA) where: Base-Base interactions energy: -119.514 where: short stacking energy: -66.438 Base-Backbone interact. energy: -0.439 local terms energy: -102.235326 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -17.335 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: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -163.200004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.200004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.200004 (E_RNA) where: Base-Base interactions energy: -71.771 where: short stacking energy: -48.367 Base-Backbone interact. energy: -0.019 local terms energy: -91.409964 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -9.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -204.696129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.696129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.696129 (E_RNA) where: Base-Base interactions energy: -115.285 where: short stacking energy: -59.670 Base-Backbone interact. energy: -0.517 local terms energy: -88.893306 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -4.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -472.287292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.287292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.287292 (E_RNA) where: Base-Base interactions energy: -327.780 where: short stacking energy: -134.020 Base-Backbone interact. energy: -1.873 local terms energy: -142.633952 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -457.017558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.017558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.017558 (E_RNA) where: Base-Base interactions energy: -310.072 where: short stacking energy: -146.376 Base-Backbone interact. energy: -0.018 local terms energy: -146.927553 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -44.788 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: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -446.984966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.984966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.984966 (E_RNA) where: Base-Base interactions energy: -301.845 where: short stacking energy: -146.198 Base-Backbone interact. energy: -0.201 local terms energy: -144.938728 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -399.886310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.886310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.886310 (E_RNA) where: Base-Base interactions energy: -270.635 where: short stacking energy: -120.618 Base-Backbone interact. energy: -0.512 local terms energy: -128.739466 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -408.439578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.439578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.439578 (E_RNA) where: Base-Base interactions energy: -291.711 where: short stacking energy: -120.317 Base-Backbone interact. energy: -0.893 local terms energy: -115.835035 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -372.121801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.121801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.121801 (E_RNA) where: Base-Base interactions energy: -243.178 where: short stacking energy: -110.265 Base-Backbone interact. energy: -0.296 local terms energy: -128.647937 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -32.174 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: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -288.610082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.610082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.610082 (E_RNA) where: Base-Base interactions energy: -181.478 where: short stacking energy: -83.480 Base-Backbone interact. energy: 0.866 local terms energy: -107.997771 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -16.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -241.291397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.291397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.291397 (E_RNA) where: Base-Base interactions energy: -137.736 where: short stacking energy: -71.464 Base-Backbone interact. energy: 0.366 local terms energy: -103.922146 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -11.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -227.767667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.767667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.767667 (E_RNA) where: Base-Base interactions energy: -136.056 where: short stacking energy: -76.037 Base-Backbone interact. energy: -0.347 local terms energy: -91.364821 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -15.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -146.357534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.357534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.357534 (E_RNA) where: Base-Base interactions energy: -73.825 where: short stacking energy: -37.596 Base-Backbone interact. energy: -1.933 local terms energy: -70.599724 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: 5.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -469.351002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.351002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.351002 (E_RNA) where: Base-Base interactions energy: -335.678 where: short stacking energy: -136.970 Base-Backbone interact. energy: -1.047 local terms energy: -132.626815 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -466.337841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.337841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.337841 (E_RNA) where: Base-Base interactions energy: -318.084 where: short stacking energy: -146.883 Base-Backbone interact. energy: -0.292 local terms energy: -147.962155 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -453.048927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.048927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.048927 (E_RNA) where: Base-Base interactions energy: -309.494 where: short stacking energy: -138.561 Base-Backbone interact. energy: -0.101 local terms energy: -143.454360 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -431.769835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.769835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.769835 (E_RNA) where: Base-Base interactions energy: -303.818 where: short stacking energy: -112.073 Base-Backbone interact. energy: -1.505 local terms energy: -126.446387 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -24.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -402.057586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.057586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.057586 (E_RNA) where: Base-Base interactions energy: -293.498 where: short stacking energy: -121.092 Base-Backbone interact. energy: -0.085 local terms energy: -108.474210 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -364.749499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.749499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.749499 (E_RNA) where: Base-Base interactions energy: -251.853 where: short stacking energy: -110.993 Base-Backbone interact. energy: -0.463 local terms energy: -112.432903 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -24.882 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: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -296.185187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.185187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.185187 (E_RNA) where: Base-Base interactions energy: -186.944 where: short stacking energy: -85.917 Base-Backbone interact. energy: -1.197 local terms energy: -108.044175 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -16.616 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: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -242.381564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.381564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.381564 (E_RNA) where: Base-Base interactions energy: -151.879 where: short stacking energy: -84.653 Base-Backbone interact. energy: -0.240 local terms energy: -90.263439 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -10.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -221.956491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.956491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.956491 (E_RNA) where: Base-Base interactions energy: -126.113 where: short stacking energy: -67.955 Base-Backbone interact. energy: -0.580 local terms energy: -95.262766 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -11.869 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: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -121.270924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.270924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.270924 (E_RNA) where: Base-Base interactions energy: -47.282 where: short stacking energy: -34.322 Base-Backbone interact. energy: -0.109 local terms energy: -73.879521 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: 6.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -457.621350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.621350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.621350 (E_RNA) where: Base-Base interactions energy: -302.126 where: short stacking energy: -133.719 Base-Backbone interact. energy: -0.018 local terms energy: -155.477137 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -43.947 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: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -460.119905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.119905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.119905 (E_RNA) where: Base-Base interactions energy: -315.760 where: short stacking energy: -124.089 Base-Backbone interact. energy: -3.005 local terms energy: -141.354835 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -33.339 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: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -438.383292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.383292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.383292 (E_RNA) where: Base-Base interactions energy: -303.079 where: short stacking energy: -116.408 Base-Backbone interact. energy: 1.146 local terms energy: -136.450572 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -443.274260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.274260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.274260 (E_RNA) where: Base-Base interactions energy: -300.524 where: short stacking energy: -137.157 Base-Backbone interact. energy: -0.299 local terms energy: -142.451189 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -394.525513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.525513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.525513 (E_RNA) where: Base-Base interactions energy: -271.619 where: short stacking energy: -116.606 Base-Backbone interact. energy: 2.220 local terms energy: -125.126626 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -22.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -377.549866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.549866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.549866 (E_RNA) where: Base-Base interactions energy: -269.767 where: short stacking energy: -118.838 Base-Backbone interact. energy: 3.028 local terms energy: -110.810717 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -261.115894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.115894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.115894 (E_RNA) where: Base-Base interactions energy: -153.705 where: short stacking energy: -98.327 Base-Backbone interact. energy: -0.357 local terms energy: -107.054533 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -21.496 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: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -306.533360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.533360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.533360 (E_RNA) where: Base-Base interactions energy: -196.969 where: short stacking energy: -90.716 Base-Backbone interact. energy: 0.026 local terms energy: -109.590524 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -240.636057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.636057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.636057 (E_RNA) where: Base-Base interactions energy: -153.250 where: short stacking energy: -68.596 Base-Backbone interact. energy: -0.137 local terms energy: -87.249479 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -6.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -130.302570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.302570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.302570 (E_RNA) where: Base-Base interactions energy: -47.174 where: short stacking energy: -33.795 Base-Backbone interact. energy: -0.447 local terms energy: -82.681311 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: 7.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -453.990880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.990880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.990880 (E_RNA) where: Base-Base interactions energy: -300.151 where: short stacking energy: -141.230 Base-Backbone interact. energy: -0.008 local terms energy: -153.831482 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -471.468408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.468408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.468408 (E_RNA) where: Base-Base interactions energy: -323.380 where: short stacking energy: -140.650 Base-Backbone interact. energy: -0.339 local terms energy: -147.749426 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -33.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -439.369342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.369342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.369342 (E_RNA) where: Base-Base interactions energy: -306.326 where: short stacking energy: -127.504 Base-Backbone interact. energy: -0.490 local terms energy: -132.552663 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -35.287 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: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -441.984175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.984175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.984175 (E_RNA) where: Base-Base interactions energy: -296.615 where: short stacking energy: -135.769 Base-Backbone interact. energy: -0.006 local terms energy: -145.363487 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -43.093 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: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -377.677487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.677487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.677487 (E_RNA) where: Base-Base interactions energy: -260.440 where: short stacking energy: -106.914 Base-Backbone interact. energy: -1.085 local terms energy: -116.152124 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -22.314 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: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -381.841795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.841795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.841795 (E_RNA) where: Base-Base interactions energy: -262.681 where: short stacking energy: -109.163 Base-Backbone interact. energy: -0.487 local terms energy: -118.674233 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -238.386404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.386404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.386404 (E_RNA) where: Base-Base interactions energy: -136.877 where: short stacking energy: -83.939 Base-Backbone interact. energy: -0.276 local terms energy: -101.233153 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -291.480337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.480337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.480337 (E_RNA) where: Base-Base interactions energy: -179.515 where: short stacking energy: -83.608 Base-Backbone interact. energy: -0.189 local terms energy: -111.776649 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -18.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -229.703353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.703353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.703353 (E_RNA) where: Base-Base interactions energy: -139.226 where: short stacking energy: -71.945 Base-Backbone interact. energy: 1.349 local terms energy: -91.826314 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -5.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -135.207607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.207607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.207607 (E_RNA) where: Base-Base interactions energy: -53.128 where: short stacking energy: -42.849 Base-Backbone interact. energy: -0.001 local terms energy: -82.078445 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: 5.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -486.130105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.130105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.130105 (E_RNA) where: Base-Base interactions energy: -336.846 where: short stacking energy: -150.867 Base-Backbone interact. energy: -0.950 local terms energy: -148.333819 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -457.930933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.930933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.930933 (E_RNA) where: Base-Base interactions energy: -311.069 where: short stacking energy: -147.383 Base-Backbone interact. energy: -0.001 local terms energy: -146.860930 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -438.920110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.920110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.920110 (E_RNA) where: Base-Base interactions energy: -296.440 where: short stacking energy: -127.610 Base-Backbone interact. energy: -0.196 local terms energy: -142.283940 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -432.645505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.645505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.645505 (E_RNA) where: Base-Base interactions energy: -294.711 where: short stacking energy: -113.520 Base-Backbone interact. energy: 0.238 local terms energy: -138.172495 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -400.794950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.794950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.794950 (E_RNA) where: Base-Base interactions energy: -280.245 where: short stacking energy: -111.280 Base-Backbone interact. energy: -0.513 local terms energy: -120.036675 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -378.526829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.526829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.526829 (E_RNA) where: Base-Base interactions energy: -263.537 where: short stacking energy: -112.928 Base-Backbone interact. energy: -0.223 local terms energy: -114.766993 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -31.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -296.385230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.385230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.385230 (E_RNA) where: Base-Base interactions energy: -185.159 where: short stacking energy: -97.725 Base-Backbone interact. energy: -0.599 local terms energy: -110.627307 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -259.580088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.580088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.580088 (E_RNA) where: Base-Base interactions energy: -148.480 where: short stacking energy: -83.201 Base-Backbone interact. energy: -0.373 local terms energy: -110.726715 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -19.970 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: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -180.557356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.557356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.557356 (E_RNA) where: Base-Base interactions energy: -93.449 where: short stacking energy: -48.946 Base-Backbone interact. energy: -0.431 local terms energy: -86.676621 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -6.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -124.251665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.251665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.251665 (E_RNA) where: Base-Base interactions energy: -33.248 where: short stacking energy: -30.801 Base-Backbone interact. energy: -0.480 local terms energy: -90.524306 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -18.322 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: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -476.172142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.172142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.172142 (E_RNA) where: Base-Base interactions energy: -332.346 where: short stacking energy: -120.053 Base-Backbone interact. energy: -0.982 local terms energy: -142.843924 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -456.707371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.707371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.707371 (E_RNA) where: Base-Base interactions energy: -314.069 where: short stacking energy: -137.695 Base-Backbone interact. energy: -0.374 local terms energy: -142.264039 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -450.938772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.938772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.938772 (E_RNA) where: Base-Base interactions energy: -306.125 where: short stacking energy: -141.142 Base-Backbone interact. energy: 0.585 local terms energy: -145.398307 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -442.506845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.506845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.506845 (E_RNA) where: Base-Base interactions energy: -309.886 where: short stacking energy: -129.634 Base-Backbone interact. energy: 0.239 local terms energy: -132.859355 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -32.047 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: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -402.432873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.432873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.432873 (E_RNA) where: Base-Base interactions energy: -273.787 where: short stacking energy: -119.148 Base-Backbone interact. energy: 0.266 local terms energy: -128.911903 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -28.034 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: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -372.500445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.500445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.500445 (E_RNA) where: Base-Base interactions energy: -242.030 where: short stacking energy: -107.724 Base-Backbone interact. energy: -0.483 local terms energy: -129.987450 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -19.987 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: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -311.535420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.535420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.535420 (E_RNA) where: Base-Base interactions energy: -205.217 where: short stacking energy: -100.260 Base-Backbone interact. energy: -0.504 local terms energy: -105.813898 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -244.941382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.941382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.941382 (E_RNA) where: Base-Base interactions energy: -145.296 where: short stacking energy: -73.838 Base-Backbone interact. energy: 0.700 local terms energy: -100.345007 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -10.238 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: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -137.260606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.260606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.260606 (E_RNA) where: Base-Base interactions energy: -54.688 where: short stacking energy: -39.393 Base-Backbone interact. energy: -0.226 local terms energy: -82.347027 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: 0.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -129.847304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.847304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.847304 (E_RNA) where: Base-Base interactions energy: -52.068 where: short stacking energy: -30.994 Base-Backbone interact. energy: 0.989 local terms energy: -78.767719 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: 5.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -463.587177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.587177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.587177 (E_RNA) where: Base-Base interactions energy: -314.604 where: short stacking energy: -142.417 Base-Backbone interact. energy: -0.283 local terms energy: -148.700659 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -457.984964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.984964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.984964 (E_RNA) where: Base-Base interactions energy: -321.512 where: short stacking energy: -133.478 Base-Backbone interact. energy: -1.592 local terms energy: -134.880699 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -451.262164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.262164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.262164 (E_RNA) where: Base-Base interactions energy: -312.716 where: short stacking energy: -122.452 Base-Backbone interact. energy: 1.097 local terms energy: -139.643054 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -424.446526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.446526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.446526 (E_RNA) where: Base-Base interactions energy: -286.351 where: short stacking energy: -137.019 Base-Backbone interact. energy: -0.168 local terms energy: -137.927969 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -21.273 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: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -384.499443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.499443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.499443 (E_RNA) where: Base-Base interactions energy: -253.926 where: short stacking energy: -106.047 Base-Backbone interact. energy: 0.907 local terms energy: -131.480672 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -386.024448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.024448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.024448 (E_RNA) where: Base-Base interactions energy: -265.909 where: short stacking energy: -126.597 Base-Backbone interact. energy: -0.385 local terms energy: -119.730342 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -340.849224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.849224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.849224 (E_RNA) where: Base-Base interactions energy: -224.157 where: short stacking energy: -108.927 Base-Backbone interact. energy: -1.672 local terms energy: -115.019746 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -238.569713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.569713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.569713 (E_RNA) where: Base-Base interactions energy: -146.900 where: short stacking energy: -80.409 Base-Backbone interact. energy: -0.196 local terms energy: -91.474119 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -17.543 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: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -138.616557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.616557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.616557 (E_RNA) where: Base-Base interactions energy: -62.057 where: short stacking energy: -59.659 Base-Backbone interact. energy: -0.563 local terms energy: -75.996492 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -8.170 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: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -125.960907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.960907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.960907 (E_RNA) where: Base-Base interactions energy: -54.123 where: short stacking energy: -28.242 Base-Backbone interact. energy: 0.370 local terms energy: -72.207078 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -6.404 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: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -447.867124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.867124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.867124 (E_RNA) where: Base-Base interactions energy: -302.215 where: short stacking energy: -141.968 Base-Backbone interact. energy: -0.950 local terms energy: -144.702252 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -452.755894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.755894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.755894 (E_RNA) where: Base-Base interactions energy: -321.328 where: short stacking energy: -122.840 Base-Backbone interact. energy: 0.053 local terms energy: -131.480520 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -31.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -456.834574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.834574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.834574 (E_RNA) where: Base-Base interactions energy: -325.000 where: short stacking energy: -130.327 Base-Backbone interact. energy: 0.901 local terms energy: -132.735934 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -419.873923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.873923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.873923 (E_RNA) where: Base-Base interactions energy: -291.786 where: short stacking energy: -127.930 Base-Backbone interact. energy: -0.378 local terms energy: -127.710630 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -394.054567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.054567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.054567 (E_RNA) where: Base-Base interactions energy: -265.478 where: short stacking energy: -123.257 Base-Backbone interact. energy: -1.124 local terms energy: -127.453455 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -388.141585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.141585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.141585 (E_RNA) where: Base-Base interactions energy: -266.799 where: short stacking energy: -115.351 Base-Backbone interact. energy: 0.012 local terms energy: -121.354375 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -366.762750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.762750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.762750 (E_RNA) where: Base-Base interactions energy: -242.287 where: short stacking energy: -119.148 Base-Backbone interact. energy: -0.350 local terms energy: -124.125949 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -248.741727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.741727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.741727 (E_RNA) where: Base-Base interactions energy: -153.734 where: short stacking energy: -81.467 Base-Backbone interact. energy: -0.247 local terms energy: -94.760350 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -11.589 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: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -145.036525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.036525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.036525 (E_RNA) where: Base-Base interactions energy: -50.495 where: short stacking energy: -40.928 Base-Backbone interact. energy: -0.557 local terms energy: -93.984504 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -3.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -124.005636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.005636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.005636 (E_RNA) where: Base-Base interactions energy: -47.672 where: short stacking energy: -36.522 Base-Backbone interact. energy: -1.194 local terms energy: -75.138928 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: 1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -450.932841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.932841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.932841 (E_RNA) where: Base-Base interactions energy: -300.647 where: short stacking energy: -137.781 Base-Backbone interact. energy: -0.224 local terms energy: -150.061901 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -22.777 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: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -461.903131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.903131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.903131 (E_RNA) where: Base-Base interactions energy: -315.130 where: short stacking energy: -125.590 Base-Backbone interact. energy: -0.917 local terms energy: -145.856103 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -29.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -453.103806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.103806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.103806 (E_RNA) where: Base-Base interactions energy: -299.866 where: short stacking energy: -135.653 Base-Backbone interact. energy: -0.043 local terms energy: -153.194592 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -437.596739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.596739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.596739 (E_RNA) where: Base-Base interactions energy: -298.832 where: short stacking energy: -125.437 Base-Backbone interact. energy: 1.120 local terms energy: -139.885180 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -36.000 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: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -395.068400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.068400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.068400 (E_RNA) where: Base-Base interactions energy: -272.595 where: short stacking energy: -119.635 Base-Backbone interact. energy: -0.221 local terms energy: -122.252648 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -377.430674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.430674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.430674 (E_RNA) where: Base-Base interactions energy: -265.281 where: short stacking energy: -109.772 Base-Backbone interact. energy: -1.569 local terms energy: -110.579903 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -344.079436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.079436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.079436 (E_RNA) where: Base-Base interactions energy: -232.379 where: short stacking energy: -113.886 Base-Backbone interact. energy: -0.106 local terms energy: -111.594375 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -233.547509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.547509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.547509 (E_RNA) where: Base-Base interactions energy: -146.929 where: short stacking energy: -85.131 Base-Backbone interact. energy: 1.997 local terms energy: -88.615839 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -16.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -159.903926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.903926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.903926 (E_RNA) where: Base-Base interactions energy: -66.798 where: short stacking energy: -39.600 Base-Backbone interact. energy: 1.347 local terms energy: -94.452956 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -4.815 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: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -139.128690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.128690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.128690 (E_RNA) where: Base-Base interactions energy: -50.758 where: short stacking energy: -48.595 Base-Backbone interact. energy: -0.335 local terms energy: -88.036077 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -7.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -448.953242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.953242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.953242 (E_RNA) where: Base-Base interactions energy: -295.840 where: short stacking energy: -132.999 Base-Backbone interact. energy: -0.065 local terms energy: -153.047936 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -448.408931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.408931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.408931 (E_RNA) where: Base-Base interactions energy: -312.374 where: short stacking energy: -136.367 Base-Backbone interact. energy: 1.015 local terms energy: -137.050013 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -445.476251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.476251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.476251 (E_RNA) where: Base-Base interactions energy: -295.825 where: short stacking energy: -140.439 Base-Backbone interact. energy: -0.108 local terms energy: -149.543471 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -41.071 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: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -416.043847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.043847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.043847 (E_RNA) where: Base-Base interactions energy: -292.305 where: short stacking energy: -125.146 Base-Backbone interact. energy: -0.589 local terms energy: -123.150273 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -28.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -386.051947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.051947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.051947 (E_RNA) where: Base-Base interactions energy: -271.478 where: short stacking energy: -116.614 Base-Backbone interact. energy: -0.545 local terms energy: -114.028577 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -14.141 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: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -354.286897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.286897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.286897 (E_RNA) where: Base-Base interactions energy: -231.867 where: short stacking energy: -108.019 Base-Backbone interact. energy: -0.400 local terms energy: -122.019957 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -351.707485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.707485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.707485 (E_RNA) where: Base-Base interactions energy: -241.293 where: short stacking energy: -99.827 Base-Backbone interact. energy: -0.423 local terms energy: -109.991771 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -227.073793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.073793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.073793 (E_RNA) where: Base-Base interactions energy: -127.708 where: short stacking energy: -73.930 Base-Backbone interact. energy: -0.297 local terms energy: -99.068701 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -8.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -154.393751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.393751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.393751 (E_RNA) where: Base-Base interactions energy: -64.822 where: short stacking energy: -52.995 Base-Backbone interact. energy: -0.838 local terms energy: -88.733631 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -11.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -128.962893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.962893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.962893 (E_RNA) where: Base-Base interactions energy: -49.303 where: short stacking energy: -45.963 Base-Backbone interact. energy: -1.178 local terms energy: -78.481561 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -6.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -464.952576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.952576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.952576 (E_RNA) where: Base-Base interactions energy: -304.499 where: short stacking energy: -140.746 Base-Backbone interact. energy: -0.419 local terms energy: -160.033955 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -43.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -449.370917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.370917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.370917 (E_RNA) where: Base-Base interactions energy: -321.146 where: short stacking energy: -128.437 Base-Backbone interact. energy: -0.204 local terms energy: -128.020757 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -31.793 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: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -441.410702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.410702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.410702 (E_RNA) where: Base-Base interactions energy: -292.126 where: short stacking energy: -136.352 Base-Backbone interact. energy: -0.262 local terms energy: -149.023316 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -40.108 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: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -413.783931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.783931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.783931 (E_RNA) where: Base-Base interactions energy: -280.006 where: short stacking energy: -120.696 Base-Backbone interact. energy: -0.886 local terms energy: -132.892572 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -21.282 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: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -366.207803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.207803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.207803 (E_RNA) where: Base-Base interactions energy: -240.676 where: short stacking energy: -107.255 Base-Backbone interact. energy: -0.883 local terms energy: -124.649143 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -367.851744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.851744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.851744 (E_RNA) where: Base-Base interactions energy: -249.772 where: short stacking energy: -109.597 Base-Backbone interact. energy: -0.514 local terms energy: -117.566573 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -18.411 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: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -369.717241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.717241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.717241 (E_RNA) where: Base-Base interactions energy: -255.428 where: short stacking energy: -110.458 Base-Backbone interact. energy: -0.391 local terms energy: -113.898224 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -238.795344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.795344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.795344 (E_RNA) where: Base-Base interactions energy: -134.149 where: short stacking energy: -76.468 Base-Backbone interact. energy: -1.095 local terms energy: -103.550977 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -11.322 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: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -168.190034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.190034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.190034 (E_RNA) where: Base-Base interactions energy: -88.516 where: short stacking energy: -34.623 Base-Backbone interact. energy: -2.060 local terms energy: -77.613837 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -13.118 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: 0.220 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: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -135.220106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.220106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.220106 (E_RNA) where: Base-Base interactions energy: -52.972 where: short stacking energy: -41.503 Base-Backbone interact. energy: -0.445 local terms energy: -81.803374 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: 2.507 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: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -458.469112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.469112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.469112 (E_RNA) where: Base-Base interactions energy: -312.828 where: short stacking energy: -139.553 Base-Backbone interact. energy: -0.325 local terms energy: -145.316032 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -455.513521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.513521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.513521 (E_RNA) where: Base-Base interactions energy: -301.771 where: short stacking energy: -133.053 Base-Backbone interact. energy: -0.163 local terms energy: -153.579724 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -42.355 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: 213 Temperature: 1.000000 Total energy: -446.042075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.042075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.042075 (E_RNA) where: Base-Base interactions energy: -308.264 where: short stacking energy: -123.009 Base-Backbone interact. energy: -0.733 local terms energy: -137.045629 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -29.940 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: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -401.215015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.215015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.215015 (E_RNA) where: Base-Base interactions energy: -272.527 where: short stacking energy: -114.374 Base-Backbone interact. energy: -0.270 local terms energy: -128.418527 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -406.575214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.575214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.575214 (E_RNA) where: Base-Base interactions energy: -277.299 where: short stacking energy: -116.047 Base-Backbone interact. energy: -0.999 local terms energy: -128.277512 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -28.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -365.348694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.348694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.348694 (E_RNA) where: Base-Base interactions energy: -257.739 where: short stacking energy: -112.224 Base-Backbone interact. energy: 2.289 local terms energy: -109.898679 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -361.678500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.678500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.678500 (E_RNA) where: Base-Base interactions energy: -246.450 where: short stacking energy: -110.817 Base-Backbone interact. energy: -0.337 local terms energy: -114.892011 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -23.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -240.317877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.317877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.317877 (E_RNA) where: Base-Base interactions energy: -133.575 where: short stacking energy: -65.133 Base-Backbone interact. energy: -0.409 local terms energy: -106.334165 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -12.124 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: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -291.673754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.673754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.673754 (E_RNA) where: Base-Base interactions energy: -186.292 where: short stacking energy: -90.251 Base-Backbone interact. energy: -0.803 local terms energy: -104.578746 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -21.113 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: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -131.971344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.971344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.971344 (E_RNA) where: Base-Base interactions energy: -63.743 where: short stacking energy: -28.832 Base-Backbone interact. energy: -1.165 local terms energy: -67.063885 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -10.417 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: 9.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -453.466725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.466725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.466725 (E_RNA) where: Base-Base interactions energy: -300.447 where: short stacking energy: -135.897 Base-Backbone interact. energy: -0.215 local terms energy: -152.805560 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -459.620851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.620851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.620851 (E_RNA) where: Base-Base interactions energy: -307.285 where: short stacking energy: -137.245 Base-Backbone interact. energy: -0.169 local terms energy: -152.167449 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -415.976530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.976530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.976530 (E_RNA) where: Base-Base interactions energy: -282.835 where: short stacking energy: -127.758 Base-Backbone interact. energy: -0.036 local terms energy: -133.106036 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -437.021589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.021589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.021589 (E_RNA) where: Base-Base interactions energy: -313.485 where: short stacking energy: -139.092 Base-Backbone interact. energy: -1.395 local terms energy: -122.141125 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -33.083 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: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -401.517282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.517282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.517282 (E_RNA) where: Base-Base interactions energy: -263.789 where: short stacking energy: -118.696 Base-Backbone interact. energy: -0.982 local terms energy: -136.746086 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -354.913531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.913531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.913531 (E_RNA) where: Base-Base interactions energy: -243.872 where: short stacking energy: -94.854 Base-Backbone interact. energy: -0.309 local terms energy: -110.732594 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -18.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -352.723977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.723977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.723977 (E_RNA) where: Base-Base interactions energy: -225.092 where: short stacking energy: -96.419 Base-Backbone interact. energy: -0.275 local terms energy: -127.356357 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -22.667 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: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -268.609200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.609200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.609200 (E_RNA) where: Base-Base interactions energy: -166.630 where: short stacking energy: -89.958 Base-Backbone interact. energy: -0.207 local terms energy: -101.772508 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -19.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -265.510175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.510175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.510175 (E_RNA) where: Base-Base interactions energy: -169.842 where: short stacking energy: -82.204 Base-Backbone interact. energy: 5.609 local terms energy: -101.277049 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -15.678 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: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -125.037892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.037892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.037892 (E_RNA) where: Base-Base interactions energy: -47.432 where: short stacking energy: -38.289 Base-Backbone interact. energy: -0.578 local terms energy: -77.027705 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: 1.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -455.304431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.304431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.304431 (E_RNA) where: Base-Base interactions energy: -311.979 where: short stacking energy: -150.715 Base-Backbone interact. energy: -0.279 local terms energy: -143.046764 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -16.871 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: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -462.412896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.412896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.412896 (E_RNA) where: Base-Base interactions energy: -311.972 where: short stacking energy: -135.862 Base-Backbone interact. energy: -0.394 local terms energy: -150.046387 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -414.411843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.411843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.411843 (E_RNA) where: Base-Base interactions energy: -281.702 where: short stacking energy: -128.380 Base-Backbone interact. energy: -0.792 local terms energy: -131.918444 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -414.708993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.708993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.708993 (E_RNA) where: Base-Base interactions energy: -279.520 where: short stacking energy: -124.033 Base-Backbone interact. energy: -0.081 local terms energy: -135.108029 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -27.114 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: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -415.020503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.020503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.020503 (E_RNA) where: Base-Base interactions energy: -291.928 where: short stacking energy: -125.630 Base-Backbone interact. energy: -0.606 local terms energy: -122.486218 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -29.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -396.008900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.008900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.008900 (E_RNA) where: Base-Base interactions energy: -263.095 where: short stacking energy: -114.472 Base-Backbone interact. energy: -0.228 local terms energy: -132.686591 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -330.836633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.836633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.836633 (E_RNA) where: Base-Base interactions energy: -223.255 where: short stacking energy: -86.753 Base-Backbone interact. energy: -0.555 local terms energy: -107.026615 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -13.807 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: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -252.875600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.875600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.875600 (E_RNA) where: Base-Base interactions energy: -152.769 where: short stacking energy: -72.377 Base-Backbone interact. energy: -0.474 local terms energy: -99.632073 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -10.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -232.438988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.438988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.438988 (E_RNA) where: Base-Base interactions energy: -144.500 where: short stacking energy: -63.728 Base-Backbone interact. energy: -0.734 local terms energy: -87.205039 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -7.893 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: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -136.496702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.496702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.496702 (E_RNA) where: Base-Base interactions energy: -49.784 where: short stacking energy: -45.408 Base-Backbone interact. energy: 0.648 local terms energy: -87.360974 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -3.665 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: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -459.881699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.881699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.881699 (E_RNA) where: Base-Base interactions energy: -303.030 where: short stacking energy: -141.467 Base-Backbone interact. energy: -0.197 local terms energy: -156.654355 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -460.472842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.472842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.472842 (E_RNA) where: Base-Base interactions energy: -316.244 where: short stacking energy: -141.945 Base-Backbone interact. energy: -0.685 local terms energy: -143.544540 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -417.308873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.308873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.308873 (E_RNA) where: Base-Base interactions energy: -282.127 where: short stacking energy: -129.409 Base-Backbone interact. energy: -0.046 local terms energy: -135.135871 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -414.503445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.503445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.503445 (E_RNA) where: Base-Base interactions energy: -289.517 where: short stacking energy: -120.819 Base-Backbone interact. energy: -0.107 local terms energy: -124.880033 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -32.754 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: 216 Temperature: 1.100000 Total energy: -395.874190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.874190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.874190 (E_RNA) where: Base-Base interactions energy: -261.565 where: short stacking energy: -122.109 Base-Backbone interact. energy: -0.020 local terms energy: -134.288582 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -37.281 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: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -406.808923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.808923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.808923 (E_RNA) where: Base-Base interactions energy: -280.612 where: short stacking energy: -109.969 Base-Backbone interact. energy: -0.552 local terms energy: -125.645578 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -27.117 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: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -338.996151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.996151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.996151 (E_RNA) where: Base-Base interactions energy: -215.781 where: short stacking energy: -86.390 Base-Backbone interact. energy: -0.438 local terms energy: -122.776966 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -21.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -249.310112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.310112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.310112 (E_RNA) where: Base-Base interactions energy: -159.180 where: short stacking energy: -69.946 Base-Backbone interact. energy: -1.644 local terms energy: -88.486702 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -9.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -214.783414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.783414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.783414 (E_RNA) where: Base-Base interactions energy: -137.154 where: short stacking energy: -67.149 Base-Backbone interact. energy: 0.993 local terms energy: -78.622830 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -6.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -125.738940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.738940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.738940 (E_RNA) where: Base-Base interactions energy: -39.251 where: short stacking energy: -36.929 Base-Backbone interact. energy: -0.426 local terms energy: -86.061382 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -1.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -456.441274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.441274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.441274 (E_RNA) where: Base-Base interactions energy: -307.041 where: short stacking energy: -144.765 Base-Backbone interact. energy: -0.161 local terms energy: -149.239297 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -452.675769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.675769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.675769 (E_RNA) where: Base-Base interactions energy: -308.893 where: short stacking energy: -143.386 Base-Backbone interact. energy: -0.131 local terms energy: -143.651339 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -420.454166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.454166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.454166 (E_RNA) where: Base-Base interactions energy: -292.272 where: short stacking energy: -125.472 Base-Backbone interact. energy: -0.074 local terms energy: -128.108185 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -29.468 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: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -417.916589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.916589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.916589 (E_RNA) where: Base-Base interactions energy: -280.796 where: short stacking energy: -126.677 Base-Backbone interact. energy: -0.089 local terms energy: -137.031483 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -410.765270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.765270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.765270 (E_RNA) where: Base-Base interactions energy: -290.625 where: short stacking energy: -121.619 Base-Backbone interact. energy: -0.208 local terms energy: -119.931815 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -32.599 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: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -411.185931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.185931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.185931 (E_RNA) where: Base-Base interactions energy: -280.938 where: short stacking energy: -114.758 Base-Backbone interact. energy: 0.457 local terms energy: -130.705311 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -350.191939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.191939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.191939 (E_RNA) where: Base-Base interactions energy: -228.864 where: short stacking energy: -91.958 Base-Backbone interact. energy: -1.353 local terms energy: -119.975299 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -213.551805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.551805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.551805 (E_RNA) where: Base-Base interactions energy: -116.527 where: short stacking energy: -66.518 Base-Backbone interact. energy: -0.500 local terms energy: -96.525459 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -7.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -236.913061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.913061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.913061 (E_RNA) where: Base-Base interactions energy: -140.903 where: short stacking energy: -75.003 Base-Backbone interact. energy: -0.504 local terms energy: -95.506712 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -6.933 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: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -136.306992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.306992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.306992 (E_RNA) where: Base-Base interactions energy: -46.828 where: short stacking energy: -46.677 Base-Backbone interact. energy: -0.405 local terms energy: -89.074347 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -7.869 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: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -471.136069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.136069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.136069 (E_RNA) where: Base-Base interactions energy: -324.126 where: short stacking energy: -148.026 Base-Backbone interact. energy: -0.002 local terms energy: -147.008793 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -45.722 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: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -460.311215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.311215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.311215 (E_RNA) where: Base-Base interactions energy: -309.745 where: short stacking energy: -147.164 Base-Backbone interact. energy: -0.054 local terms energy: -150.512328 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -43.455 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: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -429.376853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.376853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.376853 (E_RNA) where: Base-Base interactions energy: -286.423 where: short stacking energy: -133.264 Base-Backbone interact. energy: -0.126 local terms energy: -142.828365 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -408.030190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.030190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.030190 (E_RNA) where: Base-Base interactions energy: -287.958 where: short stacking energy: -127.560 Base-Backbone interact. energy: -0.023 local terms energy: -120.049322 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -402.777961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.777961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.777961 (E_RNA) where: Base-Base interactions energy: -290.242 where: short stacking energy: -116.130 Base-Backbone interact. energy: 1.502 local terms energy: -114.038739 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -29.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -396.710084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.710084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.710084 (E_RNA) where: Base-Base interactions energy: -271.755 where: short stacking energy: -106.324 Base-Backbone interact. energy: 0.737 local terms energy: -125.691697 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -27.131 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: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -369.664251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.664251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.664251 (E_RNA) where: Base-Base interactions energy: -251.668 where: short stacking energy: -107.264 Base-Backbone interact. energy: -1.590 local terms energy: -116.406917 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -30.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -215.575190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.575190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.575190 (E_RNA) where: Base-Base interactions energy: -122.465 where: short stacking energy: -67.431 Base-Backbone interact. energy: -0.268 local terms energy: -92.841888 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -13.727 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: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -210.505307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.505307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.505307 (E_RNA) where: Base-Base interactions energy: -121.347 where: short stacking energy: -65.770 Base-Backbone interact. energy: 1.563 local terms energy: -90.721051 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -7.550 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: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -119.639079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.639079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.639079 (E_RNA) where: Base-Base interactions energy: -41.990 where: short stacking energy: -36.491 Base-Backbone interact. energy: 2.715 local terms energy: -80.363289 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: 1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -470.445186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.445186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.445186 (E_RNA) where: Base-Base interactions energy: -314.186 where: short stacking energy: -147.686 Base-Backbone interact. energy: -0.089 local terms energy: -156.169788 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -21.038 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: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -442.804840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.804840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.804840 (E_RNA) where: Base-Base interactions energy: -298.267 where: short stacking energy: -128.584 Base-Backbone interact. energy: 0.106 local terms energy: -144.643667 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -35.740 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: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -439.594232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.594232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.594232 (E_RNA) where: Base-Base interactions energy: -292.811 where: short stacking energy: -140.103 Base-Backbone interact. energy: -0.133 local terms energy: -146.649535 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -420.695423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.695423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.695423 (E_RNA) where: Base-Base interactions energy: -296.338 where: short stacking energy: -115.398 Base-Backbone interact. energy: -0.930 local terms energy: -123.427660 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -396.248630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.248630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.248630 (E_RNA) where: Base-Base interactions energy: -270.530 where: short stacking energy: -129.880 Base-Backbone interact. energy: -0.155 local terms energy: -125.563986 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -349.349108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.349108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.349108 (E_RNA) where: Base-Base interactions energy: -227.940 where: short stacking energy: -94.385 Base-Backbone interact. energy: -1.431 local terms energy: -119.978361 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -22.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -397.780399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.780399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.780399 (E_RNA) where: Base-Base interactions energy: -282.895 where: short stacking energy: -113.801 Base-Backbone interact. energy: 0.640 local terms energy: -115.525191 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -32.956 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: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -218.111825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.111825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.111825 (E_RNA) where: Base-Base interactions energy: -111.561 where: short stacking energy: -69.594 Base-Backbone interact. energy: 0.674 local terms energy: -107.224644 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -15.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -219.208856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.208856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.208856 (E_RNA) where: Base-Base interactions energy: -121.296 where: short stacking energy: -64.385 Base-Backbone interact. energy: -0.894 local terms energy: -97.019499 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -13.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -187.826010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.826010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.826010 (E_RNA) where: Base-Base interactions energy: -110.408 where: short stacking energy: -61.416 Base-Backbone interact. energy: -1.042 local terms energy: -76.376081 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -6.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -469.291373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.291373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.291373 (E_RNA) where: Base-Base interactions energy: -318.053 where: short stacking energy: -156.025 Base-Backbone interact. energy: -0.017 local terms energy: -151.221941 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -450.110340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.110340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.110340 (E_RNA) where: Base-Base interactions energy: -309.751 where: short stacking energy: -136.928 Base-Backbone interact. energy: -0.876 local terms energy: -139.482834 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -37.218 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: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -431.359091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.359091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.359091 (E_RNA) where: Base-Base interactions energy: -295.680 where: short stacking energy: -119.463 Base-Backbone interact. energy: -0.659 local terms energy: -135.020125 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -418.134806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.134806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.134806 (E_RNA) where: Base-Base interactions energy: -281.896 where: short stacking energy: -132.048 Base-Backbone interact. energy: 0.485 local terms energy: -136.723735 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -36.610 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: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -413.452536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.452536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.452536 (E_RNA) where: Base-Base interactions energy: -279.669 where: short stacking energy: -130.194 Base-Backbone interact. energy: -0.693 local terms energy: -133.090094 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -35.469 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: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -344.731070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.731070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.731070 (E_RNA) where: Base-Base interactions energy: -214.382 where: short stacking energy: -103.373 Base-Backbone interact. energy: -0.320 local terms energy: -130.029271 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -19.590 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: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -393.223011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.223011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.223011 (E_RNA) where: Base-Base interactions energy: -281.309 where: short stacking energy: -123.846 Base-Backbone interact. energy: -0.695 local terms energy: -111.218733 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -187.769856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.769856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.769856 (E_RNA) where: Base-Base interactions energy: -107.735 where: short stacking energy: -55.995 Base-Backbone interact. energy: -0.391 local terms energy: -79.643777 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -211.045060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.045060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.045060 (E_RNA) where: Base-Base interactions energy: -123.094 where: short stacking energy: -62.691 Base-Backbone interact. energy: -0.562 local terms energy: -87.388648 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -5.454 tors. eta vs tors. theta energy: -6.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -197.885837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.885837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.885837 (E_RNA) where: Base-Base interactions energy: -102.705 where: short stacking energy: -47.956 Base-Backbone interact. energy: 2.324 local terms energy: -97.504568 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: 0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -460.422430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.422430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.422430 (E_RNA) where: Base-Base interactions energy: -313.607 where: short stacking energy: -147.278 Base-Backbone interact. energy: -0.006 local terms energy: -146.809484 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -437.696274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.696274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.696274 (E_RNA) where: Base-Base interactions energy: -298.106 where: short stacking energy: -135.450 Base-Backbone interact. energy: -0.204 local terms energy: -139.386877 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -38.636 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: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -424.831584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.831584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.831584 (E_RNA) where: Base-Base interactions energy: -299.048 where: short stacking energy: -122.518 Base-Backbone interact. energy: 1.178 local terms energy: -126.961475 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -30.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -401.368588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.368588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.368588 (E_RNA) where: Base-Base interactions energy: -267.048 where: short stacking energy: -109.316 Base-Backbone interact. energy: -0.170 local terms energy: -134.151245 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -28.162 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: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -420.843442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.843442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.843442 (E_RNA) where: Base-Base interactions energy: -280.560 where: short stacking energy: -129.622 Base-Backbone interact. energy: -0.857 local terms energy: -139.425835 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -399.580362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.580362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.580362 (E_RNA) where: Base-Base interactions energy: -275.915 where: short stacking energy: -123.265 Base-Backbone interact. energy: 1.324 local terms energy: -124.989688 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -32.433 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: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -323.438248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.438248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.438248 (E_RNA) where: Base-Base interactions energy: -206.657 where: short stacking energy: -99.519 Base-Backbone interact. energy: 0.863 local terms energy: -117.644338 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -20.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -271.116770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.116770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.116770 (E_RNA) where: Base-Base interactions energy: -171.094 where: short stacking energy: -83.713 Base-Backbone interact. energy: -0.343 local terms energy: -99.680105 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -14.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -208.706464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.706464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.706464 (E_RNA) where: Base-Base interactions energy: -101.370 where: short stacking energy: -54.288 Base-Backbone interact. energy: -0.232 local terms energy: -107.104740 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -4.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -215.827832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.827832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.827832 (E_RNA) where: Base-Base interactions energy: -135.974 where: short stacking energy: -69.971 Base-Backbone interact. energy: -0.367 local terms energy: -79.486391 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -9.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -459.703370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.703370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.703370 (E_RNA) where: Base-Base interactions energy: -315.606 where: short stacking energy: -148.386 Base-Backbone interact. energy: -0.003 local terms energy: -144.093751 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -433.542171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.542171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.542171 (E_RNA) where: Base-Base interactions energy: -292.897 where: short stacking energy: -135.262 Base-Backbone interact. energy: -0.088 local terms energy: -140.556783 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -434.295095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.295095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.295095 (E_RNA) where: Base-Base interactions energy: -296.777 where: short stacking energy: -117.754 Base-Backbone interact. energy: 0.256 local terms energy: -137.773889 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -421.627625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.627625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.627625 (E_RNA) where: Base-Base interactions energy: -291.468 where: short stacking energy: -134.120 Base-Backbone interact. energy: -0.957 local terms energy: -129.202928 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -30.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -421.648352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.648352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.648352 (E_RNA) where: Base-Base interactions energy: -289.638 where: short stacking energy: -131.433 Base-Backbone interact. energy: -0.055 local terms energy: -131.955116 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -380.290030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.290030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.290030 (E_RNA) where: Base-Base interactions energy: -269.754 where: short stacking energy: -108.525 Base-Backbone interact. energy: -1.257 local terms energy: -109.279037 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -19.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -317.350133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.350133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.350133 (E_RNA) where: Base-Base interactions energy: -211.604 where: short stacking energy: -83.261 Base-Backbone interact. energy: -0.261 local terms energy: -105.485677 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -16.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -269.801815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.801815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.801815 (E_RNA) where: Base-Base interactions energy: -175.457 where: short stacking energy: -90.638 Base-Backbone interact. energy: -0.171 local terms energy: -94.174195 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -213.240721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.240721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.240721 (E_RNA) where: Base-Base interactions energy: -122.064 where: short stacking energy: -66.974 Base-Backbone interact. energy: -0.529 local terms energy: -90.647491 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -14.360 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: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -197.635577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.635577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.635577 (E_RNA) where: Base-Base interactions energy: -115.014 where: short stacking energy: -64.884 Base-Backbone interact. energy: 0.533 local terms energy: -83.154654 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -8.295 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: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -463.500365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.500365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.500365 (E_RNA) where: Base-Base interactions energy: -311.288 where: short stacking energy: -134.299 Base-Backbone interact. energy: 0.080 local terms energy: -152.292204 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -42.149 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: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -449.322066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.322066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.322066 (E_RNA) where: Base-Base interactions energy: -321.043 where: short stacking energy: -129.274 Base-Backbone interact. energy: -2.267 local terms energy: -126.011373 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -30.412 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: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -428.970416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.970416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.970416 (E_RNA) where: Base-Base interactions energy: -287.420 where: short stacking energy: -132.029 Base-Backbone interact. energy: -0.626 local terms energy: -140.924537 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -447.163674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.163674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.163674 (E_RNA) where: Base-Base interactions energy: -290.084 where: short stacking energy: -133.173 Base-Backbone interact. energy: -0.010 local terms energy: -157.069767 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -385.058420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.058420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.058420 (E_RNA) where: Base-Base interactions energy: -267.160 where: short stacking energy: -100.151 Base-Backbone interact. energy: 1.196 local terms energy: -119.094572 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -27.620 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: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -376.172852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.172852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.172852 (E_RNA) where: Base-Base interactions energy: -253.518 where: short stacking energy: -123.070 Base-Backbone interact. energy: -0.344 local terms energy: -122.310232 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -345.261634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.261634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.261634 (E_RNA) where: Base-Base interactions energy: -220.195 where: short stacking energy: -94.329 Base-Backbone interact. energy: 1.376 local terms energy: -126.441891 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -266.748122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.748122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.748122 (E_RNA) where: Base-Base interactions energy: -148.441 where: short stacking energy: -92.967 Base-Backbone interact. energy: -0.808 local terms energy: -117.499117 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -24.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -184.804050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.804050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.804050 (E_RNA) where: Base-Base interactions energy: -108.470 where: short stacking energy: -66.193 Base-Backbone interact. energy: -0.304 local terms energy: -76.029371 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -6.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -222.777083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.777083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.777083 (E_RNA) where: Base-Base interactions energy: -121.821 where: short stacking energy: -55.811 Base-Backbone interact. energy: 0.097 local terms energy: -101.053027 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -8.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -463.562367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.562367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.562367 (E_RNA) where: Base-Base interactions energy: -320.401 where: short stacking energy: -141.748 Base-Backbone interact. energy: -0.444 local terms energy: -142.717025 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -22.171 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: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -457.036960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.036960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.036960 (E_RNA) where: Base-Base interactions energy: -302.018 where: short stacking energy: -144.615 Base-Backbone interact. energy: -0.141 local terms energy: -154.877704 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -45.342 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: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -459.069922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.069922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.069922 (E_RNA) where: Base-Base interactions energy: -312.789 where: short stacking energy: -144.885 Base-Backbone interact. energy: -0.032 local terms energy: -146.249045 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -415.463600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.463600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.463600 (E_RNA) where: Base-Base interactions energy: -286.598 where: short stacking energy: -119.706 Base-Backbone interact. energy: 3.640 local terms energy: -132.505215 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -376.046854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.046854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.046854 (E_RNA) where: Base-Base interactions energy: -255.023 where: short stacking energy: -103.714 Base-Backbone interact. energy: -0.171 local terms energy: -120.852638 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -25.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -380.149099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.149099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.149099 (E_RNA) where: Base-Base interactions energy: -258.426 where: short stacking energy: -104.250 Base-Backbone interact. energy: -1.107 local terms energy: -120.615595 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -343.444820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.444820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.444820 (E_RNA) where: Base-Base interactions energy: -237.510 where: short stacking energy: -101.374 Base-Backbone interact. energy: 0.507 local terms energy: -106.441319 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -15.174 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: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -233.793164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.793164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.793164 (E_RNA) where: Base-Base interactions energy: -142.634 where: short stacking energy: -72.363 Base-Backbone interact. energy: 0.728 local terms energy: -91.887403 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -9.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -189.413103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.413103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.413103 (E_RNA) where: Base-Base interactions energy: -104.320 where: short stacking energy: -67.598 Base-Backbone interact. energy: 1.507 local terms energy: -86.599799 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -11.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -207.758769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.758769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.758769 (E_RNA) where: Base-Base interactions energy: -130.493 where: short stacking energy: -72.826 Base-Backbone interact. energy: 0.957 local terms energy: -78.222727 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -7.019 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: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -456.134130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.134130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.134130 (E_RNA) where: Base-Base interactions energy: -319.675 where: short stacking energy: -131.793 Base-Backbone interact. energy: -0.874 local terms energy: -135.585122 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -30.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -445.182900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.182900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.182900 (E_RNA) where: Base-Base interactions energy: -301.749 where: short stacking energy: -140.910 Base-Backbone interact. energy: -0.008 local terms energy: -143.426378 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -42.202 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: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -437.307798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.307798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.307798 (E_RNA) where: Base-Base interactions energy: -291.746 where: short stacking energy: -143.088 Base-Backbone interact. energy: 1.111 local terms energy: -146.672358 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -414.807843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.807843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.807843 (E_RNA) where: Base-Base interactions energy: -277.865 where: short stacking energy: -127.843 Base-Backbone interact. energy: -0.123 local terms energy: -136.819669 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -389.125574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.125574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.125574 (E_RNA) where: Base-Base interactions energy: -253.195 where: short stacking energy: -110.085 Base-Backbone interact. energy: -0.206 local terms energy: -135.723994 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -28.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -357.500121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.500121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.500121 (E_RNA) where: Base-Base interactions energy: -241.418 where: short stacking energy: -103.326 Base-Backbone interact. energy: 0.981 local terms energy: -117.063530 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -26.084 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: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -341.581067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.581067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.581067 (E_RNA) where: Base-Base interactions energy: -229.066 where: short stacking energy: -95.410 Base-Backbone interact. energy: 0.577 local terms energy: -113.092124 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -21.756 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: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -226.888991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.888991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.888991 (E_RNA) where: Base-Base interactions energy: -131.210 where: short stacking energy: -61.498 Base-Backbone interact. energy: -0.211 local terms energy: -95.468139 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -134.443411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.443411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.443411 (E_RNA) where: Base-Base interactions energy: -48.740 where: short stacking energy: -25.918 Base-Backbone interact. energy: 0.008 local terms energy: -85.712220 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -0.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -183.845830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.845830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.845830 (E_RNA) where: Base-Base interactions energy: -105.474 where: short stacking energy: -51.499 Base-Backbone interact. energy: 3.186 local terms energy: -81.558470 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -2.074 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: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -456.341565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.341565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.341565 (E_RNA) where: Base-Base interactions energy: -316.972 where: short stacking energy: -133.188 Base-Backbone interact. energy: -0.186 local terms energy: -139.183823 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -31.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -456.404169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.404169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.404169 (E_RNA) where: Base-Base interactions energy: -311.145 where: short stacking energy: -137.856 Base-Backbone interact. energy: 0.904 local terms energy: -146.163161 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -44.490 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: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -428.373981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.373981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.373981 (E_RNA) where: Base-Base interactions energy: -282.528 where: short stacking energy: -133.592 Base-Backbone interact. energy: 0.571 local terms energy: -146.417401 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -413.540120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.540120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.540120 (E_RNA) where: Base-Base interactions energy: -286.426 where: short stacking energy: -130.010 Base-Backbone interact. energy: -1.275 local terms energy: -125.838963 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -384.390128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.390128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.390128 (E_RNA) where: Base-Base interactions energy: -259.134 where: short stacking energy: -105.849 Base-Backbone interact. energy: -0.692 local terms energy: -124.564472 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -383.904815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.904815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.904815 (E_RNA) where: Base-Base interactions energy: -260.619 where: short stacking energy: -118.447 Base-Backbone interact. energy: 0.364 local terms energy: -123.649945 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -32.480 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: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -304.845098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.845098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.845098 (E_RNA) where: Base-Base interactions energy: -201.253 where: short stacking energy: -74.099 Base-Backbone interact. energy: -0.526 local terms energy: -103.065982 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -8.664 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: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -234.119900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.119900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.119900 (E_RNA) where: Base-Base interactions energy: -127.285 where: short stacking energy: -69.338 Base-Backbone interact. energy: -0.268 local terms energy: -106.566079 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -11.699 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: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -230.617364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.617364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.617364 (E_RNA) where: Base-Base interactions energy: -135.782 where: short stacking energy: -71.758 Base-Backbone interact. energy: -0.442 local terms energy: -94.393250 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -12.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -161.722835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.722835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.722835 (E_RNA) where: Base-Base interactions energy: -86.616 where: short stacking energy: -52.363 Base-Backbone interact. energy: -0.450 local terms energy: -74.657661 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -8.088 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: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -455.915030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.915030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.915030 (E_RNA) where: Base-Base interactions energy: -312.852 where: short stacking energy: -125.339 Base-Backbone interact. energy: -0.157 local terms energy: -142.905825 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -454.103818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.103818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.103818 (E_RNA) where: Base-Base interactions energy: -301.554 where: short stacking energy: -139.421 Base-Backbone interact. energy: -0.024 local terms energy: -152.525672 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -429.572185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.572185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.572185 (E_RNA) where: Base-Base interactions energy: -290.348 where: short stacking energy: -129.455 Base-Backbone interact. energy: -0.164 local terms energy: -139.060870 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -406.534035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.534035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.534035 (E_RNA) where: Base-Base interactions energy: -273.257 where: short stacking energy: -124.362 Base-Backbone interact. energy: -0.173 local terms energy: -133.104073 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -19.003 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: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -373.463409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.463409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.463409 (E_RNA) where: Base-Base interactions energy: -242.272 where: short stacking energy: -106.926 Base-Backbone interact. energy: -0.695 local terms energy: -130.496884 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -26.361 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: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -376.308010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.308010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.308010 (E_RNA) where: Base-Base interactions energy: -246.498 where: short stacking energy: -114.397 Base-Backbone interact. energy: -0.622 local terms energy: -129.188663 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -328.050012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.050012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.050012 (E_RNA) where: Base-Base interactions energy: -211.467 where: short stacking energy: -84.427 Base-Backbone interact. energy: -0.867 local terms energy: -115.716280 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -20.930 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: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -232.116080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.116080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.116080 (E_RNA) where: Base-Base interactions energy: -135.813 where: short stacking energy: -67.578 Base-Backbone interact. energy: -0.640 local terms energy: -95.663076 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -9.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -223.954524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.954524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.954524 (E_RNA) where: Base-Base interactions energy: -124.147 where: short stacking energy: -69.190 Base-Backbone interact. energy: -0.543 local terms energy: -99.264218 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -14.301 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: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -165.462776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.462776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.462776 (E_RNA) where: Base-Base interactions energy: -96.185 where: short stacking energy: -45.175 Base-Backbone interact. energy: -0.494 local terms energy: -68.783810 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -2.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -465.048450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.048450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.048450 (E_RNA) where: Base-Base interactions energy: -311.081 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.002 local terms energy: -153.965462 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -444.392843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.392843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.392843 (E_RNA) where: Base-Base interactions energy: -314.627 where: short stacking energy: -128.628 Base-Backbone interact. energy: -0.835 local terms energy: -128.930971 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -435.927916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.927916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.927916 (E_RNA) where: Base-Base interactions energy: -303.227 where: short stacking energy: -138.983 Base-Backbone interact. energy: -0.966 local terms energy: -131.735128 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -38.852 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: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -428.972956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.972956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.972956 (E_RNA) where: Base-Base interactions energy: -274.396 where: short stacking energy: -139.922 Base-Backbone interact. energy: 0.495 local terms energy: -155.072389 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.367 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: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -367.713495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.713495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.713495 (E_RNA) where: Base-Base interactions energy: -251.421 where: short stacking energy: -116.850 Base-Backbone interact. energy: 1.327 local terms energy: -117.619477 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -26.809 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: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -376.581705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.581705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.581705 (E_RNA) where: Base-Base interactions energy: -252.473 where: short stacking energy: -119.548 Base-Backbone interact. energy: -0.089 local terms energy: -124.018935 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -355.932049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.932049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.932049 (E_RNA) where: Base-Base interactions energy: -250.655 where: short stacking energy: -95.717 Base-Backbone interact. energy: -0.505 local terms energy: -104.772195 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -20.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -238.004311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.004311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.004311 (E_RNA) where: Base-Base interactions energy: -136.924 where: short stacking energy: -60.675 Base-Backbone interact. energy: -0.077 local terms energy: -101.002834 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -9.517 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: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -228.031836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.031836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.031836 (E_RNA) where: Base-Base interactions energy: -135.083 where: short stacking energy: -80.373 Base-Backbone interact. energy: -0.531 local terms energy: -92.417461 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -12.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -163.837639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.837639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.837639 (E_RNA) where: Base-Base interactions energy: -87.867 where: short stacking energy: -43.273 Base-Backbone interact. energy: 0.226 local terms energy: -76.196271 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: 4.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -456.058874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.058874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.058874 (E_RNA) where: Base-Base interactions energy: -310.914 where: short stacking energy: -147.702 Base-Backbone interact. energy: -0.105 local terms energy: -145.040504 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -40.275 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: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -436.501216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.501216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.501216 (E_RNA) where: Base-Base interactions energy: -300.203 where: short stacking energy: -133.859 Base-Backbone interact. energy: -0.577 local terms energy: -135.721558 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -429.375673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.375673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.375673 (E_RNA) where: Base-Base interactions energy: -299.532 where: short stacking energy: -114.223 Base-Backbone interact. energy: -0.724 local terms energy: -129.119729 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -28.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -417.097116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.097116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.097116 (E_RNA) where: Base-Base interactions energy: -265.436 where: short stacking energy: -130.019 Base-Backbone interact. energy: -0.093 local terms energy: -151.568173 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -361.156559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.156559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.156559 (E_RNA) where: Base-Base interactions energy: -244.312 where: short stacking energy: -105.025 Base-Backbone interact. energy: -0.461 local terms energy: -116.383669 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -21.200 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: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -387.875688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.875688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.875688 (E_RNA) where: Base-Base interactions energy: -266.235 where: short stacking energy: -112.575 Base-Backbone interact. energy: -0.205 local terms energy: -121.435380 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -336.601503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.601503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.601503 (E_RNA) where: Base-Base interactions energy: -234.579 where: short stacking energy: -101.233 Base-Backbone interact. energy: -1.139 local terms energy: -100.883282 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -14.877 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: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -218.498119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.498119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.498119 (E_RNA) where: Base-Base interactions energy: -135.507 where: short stacking energy: -75.715 Base-Backbone interact. energy: -0.247 local terms energy: -82.743424 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -10.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -212.695035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.695035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.695035 (E_RNA) where: Base-Base interactions energy: -118.553 where: short stacking energy: -76.588 Base-Backbone interact. energy: -1.778 local terms energy: -92.363902 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -8.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -129.556887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.556887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.556887 (E_RNA) where: Base-Base interactions energy: -38.820 where: short stacking energy: -38.820 Base-Backbone interact. energy: -0.171 local terms energy: -90.565640 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -3.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -455.483131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.483131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.483131 (E_RNA) where: Base-Base interactions energy: -305.952 where: short stacking energy: -143.650 Base-Backbone interact. energy: 0.052 local terms energy: -149.583560 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -439.129104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.129104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.129104 (E_RNA) where: Base-Base interactions energy: -294.471 where: short stacking energy: -134.757 Base-Backbone interact. energy: -0.082 local terms energy: -144.575840 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -452.456508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.456508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.456508 (E_RNA) where: Base-Base interactions energy: -312.673 where: short stacking energy: -136.073 Base-Backbone interact. energy: -0.215 local terms energy: -139.569255 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -35.000 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: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -409.094336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.094336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.094336 (E_RNA) where: Base-Base interactions energy: -271.733 where: short stacking energy: -115.812 Base-Backbone interact. energy: -0.195 local terms energy: -137.167124 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -400.243438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.243438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.243438 (E_RNA) where: Base-Base interactions energy: -277.124 where: short stacking energy: -118.875 Base-Backbone interact. energy: -1.794 local terms energy: -121.325358 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -33.699 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: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -370.749804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.749804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.749804 (E_RNA) where: Base-Base interactions energy: -246.152 where: short stacking energy: -106.680 Base-Backbone interact. energy: -0.536 local terms energy: -124.061991 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -26.561 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: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -355.873499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.873499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.873499 (E_RNA) where: Base-Base interactions energy: -242.649 where: short stacking energy: -92.693 Base-Backbone interact. energy: -0.267 local terms energy: -112.957494 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -14.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -255.101666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.101666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.101666 (E_RNA) where: Base-Base interactions energy: -157.559 where: short stacking energy: -62.948 Base-Backbone interact. energy: -1.152 local terms energy: -96.390335 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -7.354 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: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -230.536769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.536769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.536769 (E_RNA) where: Base-Base interactions energy: -131.780 where: short stacking energy: -77.598 Base-Backbone interact. energy: 2.476 local terms energy: -101.233098 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -15.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -144.994333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.994333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.994333 (E_RNA) where: Base-Base interactions energy: -60.005 where: short stacking energy: -46.853 Base-Backbone interact. energy: -0.154 local terms energy: -84.835146 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -6.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -470.426306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.426306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.426306 (E_RNA) where: Base-Base interactions energy: -317.127 where: short stacking energy: -152.932 Base-Backbone interact. energy: -0.304 local terms energy: -152.995852 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -20.158 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: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -444.622524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.622524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.622524 (E_RNA) where: Base-Base interactions energy: -300.626 where: short stacking energy: -144.679 Base-Backbone interact. energy: -0.862 local terms energy: -143.134473 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -18.839 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: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -446.488584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.488584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.488584 (E_RNA) where: Base-Base interactions energy: -311.596 where: short stacking energy: -134.115 Base-Backbone interact. energy: -0.331 local terms energy: -134.562450 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -33.730 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: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -401.556207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.556207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.556207 (E_RNA) where: Base-Base interactions energy: -274.614 where: short stacking energy: -127.365 Base-Backbone interact. energy: -0.704 local terms energy: -126.238040 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -32.620 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: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -398.841636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.841636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.841636 (E_RNA) where: Base-Base interactions energy: -268.480 where: short stacking energy: -121.159 Base-Backbone interact. energy: -0.347 local terms energy: -130.014908 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -367.941827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.941827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.941827 (E_RNA) where: Base-Base interactions energy: -252.725 where: short stacking energy: -106.288 Base-Backbone interact. energy: -0.535 local terms energy: -114.681824 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -26.884 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: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -358.251240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.251240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.251240 (E_RNA) where: Base-Base interactions energy: -243.522 where: short stacking energy: -107.284 Base-Backbone interact. energy: -0.535 local terms energy: -114.194976 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -231.444777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.444777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.444777 (E_RNA) where: Base-Base interactions energy: -128.158 where: short stacking energy: -80.019 Base-Backbone interact. energy: -0.856 local terms energy: -102.431209 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -16.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -296.055076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.055076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.055076 (E_RNA) where: Base-Base interactions energy: -202.790 where: short stacking energy: -92.521 Base-Backbone interact. energy: -0.820 local terms energy: -92.444248 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -138.040168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.040168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.040168 (E_RNA) where: Base-Base interactions energy: -58.530 where: short stacking energy: -47.295 Base-Backbone interact. energy: -0.902 local terms energy: -78.608176 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -4.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -468.628650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.628650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.628650 (E_RNA) where: Base-Base interactions energy: -310.531 where: short stacking energy: -145.947 Base-Backbone interact. energy: -0.002 local terms energy: -158.096230 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -463.885075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.885075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.885075 (E_RNA) where: Base-Base interactions energy: -311.087 where: short stacking energy: -141.805 Base-Backbone interact. energy: -0.348 local terms energy: -152.449936 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -440.303852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.303852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.303852 (E_RNA) where: Base-Base interactions energy: -306.480 where: short stacking energy: -115.603 Base-Backbone interact. energy: 0.152 local terms energy: -133.976274 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -30.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -403.349190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.349190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.349190 (E_RNA) where: Base-Base interactions energy: -276.237 where: short stacking energy: -119.008 Base-Backbone interact. energy: -0.082 local terms energy: -127.029982 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -26.576 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: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -390.874929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.874929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.874929 (E_RNA) where: Base-Base interactions energy: -261.776 where: short stacking energy: -121.732 Base-Backbone interact. energy: -0.152 local terms energy: -128.947293 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -362.361498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.361498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.361498 (E_RNA) where: Base-Base interactions energy: -256.525 where: short stacking energy: -96.916 Base-Backbone interact. energy: -1.052 local terms energy: -104.784457 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -371.335040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.335040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.335040 (E_RNA) where: Base-Base interactions energy: -249.143 where: short stacking energy: -115.113 Base-Backbone interact. energy: -0.165 local terms energy: -122.027035 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -30.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -247.158098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.158098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.158098 (E_RNA) where: Base-Base interactions energy: -145.255 where: short stacking energy: -71.935 Base-Backbone interact. energy: -0.218 local terms energy: -101.685303 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -3.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -268.419181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.419181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.419181 (E_RNA) where: Base-Base interactions energy: -169.957 where: short stacking energy: -82.767 Base-Backbone interact. energy: 0.225 local terms energy: -98.687546 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -14.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -132.089525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.089525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.089525 (E_RNA) where: Base-Base interactions energy: -46.099 where: short stacking energy: -45.487 Base-Backbone interact. energy: 0.510 local terms energy: -86.500162 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: 1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -462.661972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.661972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.661972 (E_RNA) where: Base-Base interactions energy: -318.695 where: short stacking energy: -152.048 Base-Backbone interact. energy: -0.007 local terms energy: -143.959748 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -457.775930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.775930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.775930 (E_RNA) where: Base-Base interactions energy: -316.031 where: short stacking energy: -137.520 Base-Backbone interact. energy: 0.053 local terms energy: -141.797594 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -429.251888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.251888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.251888 (E_RNA) where: Base-Base interactions energy: -302.609 where: short stacking energy: -132.079 Base-Backbone interact. energy: 0.330 local terms energy: -126.973571 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -17.191 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: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -423.098764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.098764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.098764 (E_RNA) where: Base-Base interactions energy: -280.115 where: short stacking energy: -131.836 Base-Backbone interact. energy: -0.581 local terms energy: -142.403285 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -43.419 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: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -384.662349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.662349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.662349 (E_RNA) where: Base-Base interactions energy: -262.772 where: short stacking energy: -111.542 Base-Backbone interact. energy: -1.190 local terms energy: -120.700823 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -24.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -353.978848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.978848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.978848 (E_RNA) where: Base-Base interactions energy: -221.427 where: short stacking energy: -97.783 Base-Backbone interact. energy: -0.414 local terms energy: -132.138015 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -25.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -361.171020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.171020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.171020 (E_RNA) where: Base-Base interactions energy: -248.177 where: short stacking energy: -91.817 Base-Backbone interact. energy: -0.272 local terms energy: -112.722362 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -24.333 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: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -241.054847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.054847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.054847 (E_RNA) where: Base-Base interactions energy: -141.557 where: short stacking energy: -57.263 Base-Backbone interact. energy: -0.446 local terms energy: -99.051793 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -8.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -224.109105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.109105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.109105 (E_RNA) where: Base-Base interactions energy: -123.121 where: short stacking energy: -60.311 Base-Backbone interact. energy: -0.371 local terms energy: -100.617417 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -11.510 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: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -129.406608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.406608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.406608 (E_RNA) where: Base-Base interactions energy: -45.689 where: short stacking energy: -26.789 Base-Backbone interact. energy: 0.269 local terms energy: -83.987033 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: 2.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -465.128219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.128219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.128219 (E_RNA) where: Base-Base interactions energy: -324.624 where: short stacking energy: -146.723 Base-Backbone interact. energy: 3.023 local terms energy: -143.526518 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -463.051421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.051421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.051421 (E_RNA) where: Base-Base interactions energy: -310.222 where: short stacking energy: -137.428 Base-Backbone interact. energy: -0.270 local terms energy: -152.559748 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -453.706924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.706924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.706924 (E_RNA) where: Base-Base interactions energy: -305.809 where: short stacking energy: -141.957 Base-Backbone interact. energy: -0.029 local terms energy: -147.868760 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -46.399 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: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -410.016918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.016918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.016918 (E_RNA) where: Base-Base interactions energy: -283.903 where: short stacking energy: -118.608 Base-Backbone interact. energy: -1.272 local terms energy: -124.842264 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -25.169 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: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -376.366628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.366628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.366628 (E_RNA) where: Base-Base interactions energy: -255.544 where: short stacking energy: -115.181 Base-Backbone interact. energy: -0.166 local terms energy: -120.656790 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -29.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -355.155827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.155827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.155827 (E_RNA) where: Base-Base interactions energy: -226.275 where: short stacking energy: -101.585 Base-Backbone interact. energy: -0.827 local terms energy: -128.054067 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -30.873 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: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -331.660112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.660112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.660112 (E_RNA) where: Base-Base interactions energy: -230.596 where: short stacking energy: -97.157 Base-Backbone interact. energy: -0.334 local terms energy: -100.729794 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -17.609 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: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -266.720764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.720764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.720764 (E_RNA) where: Base-Base interactions energy: -179.032 where: short stacking energy: -75.874 Base-Backbone interact. energy: -0.280 local terms energy: -87.408522 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: -10.859 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: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -209.229734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.229734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.229734 (E_RNA) where: Base-Base interactions energy: -120.602 where: short stacking energy: -57.517 Base-Backbone interact. energy: -0.417 local terms energy: -88.210603 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: -5.371 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: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -125.788403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.788403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.788403 (E_RNA) where: Base-Base interactions energy: -40.988 where: short stacking energy: -31.692 Base-Backbone interact. energy: 0.435 local terms energy: -85.235924 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -10.068 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: 4.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -460.537640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.537640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.537640 (E_RNA) where: Base-Base interactions energy: -314.200 where: short stacking energy: -145.087 Base-Backbone interact. energy: -0.500 local terms energy: -145.837867 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -455.318399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.318399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.318399 (E_RNA) where: Base-Base interactions energy: -305.710 where: short stacking energy: -152.581 Base-Backbone interact. energy: -0.005 local terms energy: -149.603448 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -45.618 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: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -454.821743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.821743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.821743 (E_RNA) where: Base-Base interactions energy: -308.228 where: short stacking energy: -139.166 Base-Backbone interact. energy: -0.587 local terms energy: -146.007073 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -421.684866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.684866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.684866 (E_RNA) where: Base-Base interactions energy: -300.783 where: short stacking energy: -131.422 Base-Backbone interact. energy: 1.575 local terms energy: -122.476507 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -365.171786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.171786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.171786 (E_RNA) where: Base-Base interactions energy: -248.949 where: short stacking energy: -99.253 Base-Backbone interact. energy: -0.415 local terms energy: -115.807159 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -344.058004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.058004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.058004 (E_RNA) where: Base-Base interactions energy: -230.657 where: short stacking energy: -101.568 Base-Backbone interact. energy: -1.028 local terms energy: -112.372858 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -19.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -353.396398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.396398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.396398 (E_RNA) where: Base-Base interactions energy: -240.456 where: short stacking energy: -109.089 Base-Backbone interact. energy: -0.410 local terms energy: -112.530147 where: bonds (distance) C4'-P energy: -10.482 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -28.521 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: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -285.661404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.661404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.661404 (E_RNA) where: Base-Base interactions energy: -188.035 where: short stacking energy: -91.676 Base-Backbone interact. energy: 0.285 local terms energy: -97.911364 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -216.613735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.613735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.613735 (E_RNA) where: Base-Base interactions energy: -119.868 where: short stacking energy: -54.939 Base-Backbone interact. energy: -0.717 local terms energy: -96.028959 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -5.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -129.350380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.350380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.350380 (E_RNA) where: Base-Base interactions energy: -32.691 where: short stacking energy: -32.270 Base-Backbone interact. energy: -0.023 local terms energy: -96.637052 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: 1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -465.107309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.107309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.107309 (E_RNA) where: Base-Base interactions energy: -308.157 where: short stacking energy: -142.224 Base-Backbone interact. energy: -0.133 local terms energy: -156.817427 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -436.905885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.905885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.905885 (E_RNA) where: Base-Base interactions energy: -294.935 where: short stacking energy: -124.072 Base-Backbone interact. energy: -0.586 local terms energy: -141.384452 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -450.994444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.994444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.994444 (E_RNA) where: Base-Base interactions energy: -306.798 where: short stacking energy: -143.263 Base-Backbone interact. energy: 1.011 local terms energy: -145.207152 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -40.076 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: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -427.475707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.475707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.475707 (E_RNA) where: Base-Base interactions energy: -311.304 where: short stacking energy: -126.123 Base-Backbone interact. energy: 2.773 local terms energy: -118.944836 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -377.011215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.011215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.011215 (E_RNA) where: Base-Base interactions energy: -254.768 where: short stacking energy: -103.954 Base-Backbone interact. energy: -0.611 local terms energy: -121.631655 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -385.560747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.560747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.560747 (E_RNA) where: Base-Base interactions energy: -261.773 where: short stacking energy: -114.433 Base-Backbone interact. energy: -0.679 local terms energy: -123.108282 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -316.675768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.675768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.675768 (E_RNA) where: Base-Base interactions energy: -211.988 where: short stacking energy: -88.626 Base-Backbone interact. energy: -0.049 local terms energy: -104.639249 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -14.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -256.314078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.314078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.314078 (E_RNA) where: Base-Base interactions energy: -156.348 where: short stacking energy: -77.919 Base-Backbone interact. energy: -0.431 local terms energy: -99.534720 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -18.994 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: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -145.136079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.136079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.136079 (E_RNA) where: Base-Base interactions energy: -69.866 where: short stacking energy: -41.472 Base-Backbone interact. energy: -0.424 local terms energy: -74.845904 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -3.484 tors. eta vs tors. theta energy: 0.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -203.330827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.330827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.330827 (E_RNA) where: Base-Base interactions energy: -115.887 where: short stacking energy: -62.628 Base-Backbone interact. energy: 1.473 local terms energy: -88.917228 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -6.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -463.353968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.353968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.353968 (E_RNA) where: Base-Base interactions energy: -311.803 where: short stacking energy: -144.527 Base-Backbone interact. energy: -0.007 local terms energy: -151.543829 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -43.867 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: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -460.167119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.167119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.167119 (E_RNA) where: Base-Base interactions energy: -309.534 where: short stacking energy: -138.340 Base-Backbone interact. energy: 0.376 local terms energy: -151.009267 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -443.312833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.312833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.312833 (E_RNA) where: Base-Base interactions energy: -294.502 where: short stacking energy: -135.737 Base-Backbone interact. energy: -0.003 local terms energy: -148.806942 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -45.555 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: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -395.865758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.865758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.865758 (E_RNA) where: Base-Base interactions energy: -271.317 where: short stacking energy: -116.190 Base-Backbone interact. energy: -1.387 local terms energy: -123.161623 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -427.971515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.971515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.971515 (E_RNA) where: Base-Base interactions energy: -302.148 where: short stacking energy: -111.819 Base-Backbone interact. energy: 1.304 local terms energy: -127.127313 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -361.382300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.382300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.382300 (E_RNA) where: Base-Base interactions energy: -244.997 where: short stacking energy: -99.317 Base-Backbone interact. energy: -0.825 local terms energy: -115.560554 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -19.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -368.525141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.525141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.525141 (E_RNA) where: Base-Base interactions energy: -233.118 where: short stacking energy: -107.922 Base-Backbone interact. energy: -0.230 local terms energy: -135.177511 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -31.521 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: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -287.570998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.570998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.570998 (E_RNA) where: Base-Base interactions energy: -181.223 where: short stacking energy: -80.428 Base-Backbone interact. energy: -0.324 local terms energy: -106.023828 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -14.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -161.686417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.686417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.686417 (E_RNA) where: Base-Base interactions energy: -74.490 where: short stacking energy: -38.979 Base-Backbone interact. energy: 0.544 local terms energy: -87.740160 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: 1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -203.993415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.993415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.993415 (E_RNA) where: Base-Base interactions energy: -115.321 where: short stacking energy: -62.017 Base-Backbone interact. energy: -0.407 local terms energy: -88.265564 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -12.573 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: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -463.641336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.641336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.641336 (E_RNA) where: Base-Base interactions energy: -317.486 where: short stacking energy: -138.212 Base-Backbone interact. energy: -0.332 local terms energy: -145.823167 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -18.183 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: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -457.973068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.973068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.973068 (E_RNA) where: Base-Base interactions energy: -316.535 where: short stacking energy: -140.619 Base-Backbone interact. energy: -0.584 local terms energy: -140.854667 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -447.128956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.128956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.128956 (E_RNA) where: Base-Base interactions energy: -291.580 where: short stacking energy: -135.724 Base-Backbone interact. energy: -0.031 local terms energy: -155.518275 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -40.311 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: 238 Temperature: 1.050000 Total energy: -412.525187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.525187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.525187 (E_RNA) where: Base-Base interactions energy: -274.713 where: short stacking energy: -118.504 Base-Backbone interact. energy: -0.302 local terms energy: -137.510398 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -434.300418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.300418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.300418 (E_RNA) where: Base-Base interactions energy: -294.951 where: short stacking energy: -120.177 Base-Backbone interact. energy: -0.662 local terms energy: -138.688083 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -20.839 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: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -356.386358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.386358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.386358 (E_RNA) where: Base-Base interactions energy: -231.262 where: short stacking energy: -98.250 Base-Backbone interact. energy: -0.658 local terms energy: -124.466025 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -319.481799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.481799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.481799 (E_RNA) where: Base-Base interactions energy: -197.860 where: short stacking energy: -109.183 Base-Backbone interact. energy: -0.319 local terms energy: -121.302816 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -14.942 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: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -347.614126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.614126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.614126 (E_RNA) where: Base-Base interactions energy: -232.910 where: short stacking energy: -92.097 Base-Backbone interact. energy: -0.293 local terms energy: -114.411228 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -211.226362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.226362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.226362 (E_RNA) where: Base-Base interactions energy: -124.791 where: short stacking energy: -60.857 Base-Backbone interact. energy: -0.227 local terms energy: -86.208965 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -3.526 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: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -165.689139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.689139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.689139 (E_RNA) where: Base-Base interactions energy: -94.199 where: short stacking energy: -48.650 Base-Backbone interact. energy: -0.843 local terms energy: -70.647862 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -4.665 tors. eta vs tors. theta energy: -6.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -475.548636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.548636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.548636 (E_RNA) where: Base-Base interactions energy: -327.019 where: short stacking energy: -135.958 Base-Backbone interact. energy: -1.671 local terms energy: -146.857968 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -37.603 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: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -456.512686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.512686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.512686 (E_RNA) where: Base-Base interactions energy: -309.914 where: short stacking energy: -140.414 Base-Backbone interact. energy: -0.062 local terms energy: -146.536790 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -38.010 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: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -450.957769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.957769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.957769 (E_RNA) where: Base-Base interactions energy: -301.994 where: short stacking energy: -140.482 Base-Backbone interact. energy: 0.510 local terms energy: -149.473484 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -43.312 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: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -422.306284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.306284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.306284 (E_RNA) where: Base-Base interactions energy: -300.448 where: short stacking energy: -121.079 Base-Backbone interact. energy: 0.872 local terms energy: -122.730175 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -30.503 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: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -387.530437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.530437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.530437 (E_RNA) where: Base-Base interactions energy: -252.106 where: short stacking energy: -123.908 Base-Backbone interact. energy: -0.225 local terms energy: -135.199379 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -350.966176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.966176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.966176 (E_RNA) where: Base-Base interactions energy: -238.314 where: short stacking energy: -95.617 Base-Backbone interact. energy: -0.464 local terms energy: -112.188130 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -18.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -315.615789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.615789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.615789 (E_RNA) where: Base-Base interactions energy: -205.418 where: short stacking energy: -100.968 Base-Backbone interact. energy: 1.351 local terms energy: -111.549315 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -330.596697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.596697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.596697 (E_RNA) where: Base-Base interactions energy: -214.330 where: short stacking energy: -95.424 Base-Backbone interact. energy: 0.412 local terms energy: -116.678483 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -227.933661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.933661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.933661 (E_RNA) where: Base-Base interactions energy: -129.622 where: short stacking energy: -65.364 Base-Backbone interact. energy: -0.277 local terms energy: -98.034620 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -8.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -124.276030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.276030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.276030 (E_RNA) where: Base-Base interactions energy: -36.231 where: short stacking energy: -30.022 Base-Backbone interact. energy: 3.391 local terms energy: -91.436542 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: 2.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -473.545825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.545825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.545825 (E_RNA) where: Base-Base interactions energy: -322.259 where: short stacking energy: -143.675 Base-Backbone interact. energy: -0.287 local terms energy: -150.999708 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -455.012690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.012690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.012690 (E_RNA) where: Base-Base interactions energy: -307.587 where: short stacking energy: -135.409 Base-Backbone interact. energy: -0.082 local terms energy: -147.343704 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -458.044200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.044200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.044200 (E_RNA) where: Base-Base interactions energy: -312.019 where: short stacking energy: -125.129 Base-Backbone interact. energy: -1.749 local terms energy: -144.276551 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -443.982525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.982525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.982525 (E_RNA) where: Base-Base interactions energy: -297.809 where: short stacking energy: -133.417 Base-Backbone interact. energy: -0.463 local terms energy: -145.710436 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -20.150 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: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -373.082485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.082485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.082485 (E_RNA) where: Base-Base interactions energy: -256.700 where: short stacking energy: -116.833 Base-Backbone interact. energy: -0.469 local terms energy: -115.912762 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -30.610 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: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -336.206221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.206221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.206221 (E_RNA) where: Base-Base interactions energy: -221.605 where: short stacking energy: -95.026 Base-Backbone interact. energy: -1.528 local terms energy: -113.073460 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -21.805 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: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -324.137944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.137944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.137944 (E_RNA) where: Base-Base interactions energy: -206.028 where: short stacking energy: -99.999 Base-Backbone interact. energy: 1.939 local terms energy: -120.048595 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -19.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -321.553133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.553133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.553133 (E_RNA) where: Base-Base interactions energy: -205.062 where: short stacking energy: -97.442 Base-Backbone interact. energy: -0.798 local terms energy: -115.693250 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -22.353 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: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -238.074940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.074940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.074940 (E_RNA) where: Base-Base interactions energy: -131.311 where: short stacking energy: -76.693 Base-Backbone interact. energy: -0.143 local terms energy: -106.621574 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -14.526 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: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -127.779480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.779480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.779480 (E_RNA) where: Base-Base interactions energy: -40.166 where: short stacking energy: -38.364 Base-Backbone interact. energy: -0.092 local terms energy: -87.521622 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -9.383 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -5.538 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: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -470.659028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.659028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.659028 (E_RNA) where: Base-Base interactions energy: -315.298 where: short stacking energy: -132.040 Base-Backbone interact. energy: -0.444 local terms energy: -154.917210 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -459.736037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.736037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.736037 (E_RNA) where: Base-Base interactions energy: -312.517 where: short stacking energy: -137.918 Base-Backbone interact. energy: 1.360 local terms energy: -148.578856 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -434.500198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.500198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.500198 (E_RNA) where: Base-Base interactions energy: -304.700 where: short stacking energy: -131.052 Base-Backbone interact. energy: 0.354 local terms energy: -130.154042 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -439.572511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.572511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.572511 (E_RNA) where: Base-Base interactions energy: -290.295 where: short stacking energy: -133.616 Base-Backbone interact. energy: 0.623 local terms energy: -149.899991 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -396.123854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.123854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.123854 (E_RNA) where: Base-Base interactions energy: -263.660 where: short stacking energy: -120.339 Base-Backbone interact. energy: -0.937 local terms energy: -131.526722 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -28.002 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: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -342.761844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.761844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.761844 (E_RNA) where: Base-Base interactions energy: -234.370 where: short stacking energy: -93.237 Base-Backbone interact. energy: -0.118 local terms energy: -108.273247 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -23.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -351.629444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.629444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.629444 (E_RNA) where: Base-Base interactions energy: -243.655 where: short stacking energy: -102.234 Base-Backbone interact. energy: -0.178 local terms energy: -107.796029 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -325.324551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.324551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.324551 (E_RNA) where: Base-Base interactions energy: -210.386 where: short stacking energy: -101.686 Base-Backbone interact. energy: -0.221 local terms energy: -114.717753 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -227.174357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.174357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.174357 (E_RNA) where: Base-Base interactions energy: -128.404 where: short stacking energy: -69.407 Base-Backbone interact. energy: -0.217 local terms energy: -98.553446 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -7.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -125.920466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.920466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.920466 (E_RNA) where: Base-Base interactions energy: -50.610 where: short stacking energy: -28.229 Base-Backbone interact. energy: -0.770 local terms energy: -74.540470 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: 6.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -469.582565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.582565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.582565 (E_RNA) where: Base-Base interactions energy: -326.028 where: short stacking energy: -146.651 Base-Backbone interact. energy: -0.794 local terms energy: -142.761501 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -455.846974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.846974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.846974 (E_RNA) where: Base-Base interactions energy: -315.257 where: short stacking energy: -125.810 Base-Backbone interact. energy: -0.716 local terms energy: -139.874609 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -37.757 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: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -452.966454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.966454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.966454 (E_RNA) where: Base-Base interactions energy: -313.957 where: short stacking energy: -140.502 Base-Backbone interact. energy: -0.391 local terms energy: -138.618589 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -437.895600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.895600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.895600 (E_RNA) where: Base-Base interactions energy: -304.682 where: short stacking energy: -138.726 Base-Backbone interact. energy: 2.111 local terms energy: -135.325324 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -360.100879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.100879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.100879 (E_RNA) where: Base-Base interactions energy: -239.174 where: short stacking energy: -100.509 Base-Backbone interact. energy: -0.267 local terms energy: -120.659441 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -25.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -355.871641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.871641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.871641 (E_RNA) where: Base-Base interactions energy: -236.432 where: short stacking energy: -104.518 Base-Backbone interact. energy: 0.619 local terms energy: -120.058631 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -363.272150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.272150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.272150 (E_RNA) where: Base-Base interactions energy: -238.776 where: short stacking energy: -101.398 Base-Backbone interact. energy: -0.433 local terms energy: -124.062645 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -310.883258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.883258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.883258 (E_RNA) where: Base-Base interactions energy: -193.288 where: short stacking energy: -79.171 Base-Backbone interact. energy: -1.177 local terms energy: -116.417793 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -15.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -212.701237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.701237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.701237 (E_RNA) where: Base-Base interactions energy: -111.389 where: short stacking energy: -63.637 Base-Backbone interact. energy: -0.136 local terms energy: -101.176826 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -3.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -129.787817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.787817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.787817 (E_RNA) where: Base-Base interactions energy: -55.375 where: short stacking energy: -53.885 Base-Backbone interact. energy: -0.466 local terms energy: -73.946854 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -5.191 tors. eta vs tors. theta energy: -0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -474.815460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.815460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.815460 (E_RNA) where: Base-Base interactions energy: -330.457 where: short stacking energy: -141.201 Base-Backbone interact. energy: -0.635 local terms energy: -143.723201 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -40.893 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: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -448.589323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.589323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.589323 (E_RNA) where: Base-Base interactions energy: -300.988 where: short stacking energy: -143.006 Base-Backbone interact. energy: -0.009 local terms energy: -147.592527 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -25.076 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: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -449.296909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.296909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.296909 (E_RNA) where: Base-Base interactions energy: -314.890 where: short stacking energy: -134.347 Base-Backbone interact. energy: -0.621 local terms energy: -133.786006 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -32.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -440.819527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.819527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.819527 (E_RNA) where: Base-Base interactions energy: -301.488 where: short stacking energy: -144.903 Base-Backbone interact. energy: 0.918 local terms energy: -140.249253 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -21.001 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: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -356.616739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.616739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.616739 (E_RNA) where: Base-Base interactions energy: -230.115 where: short stacking energy: -105.929 Base-Backbone interact. energy: -1.241 local terms energy: -125.261383 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -348.862193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.862193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.862193 (E_RNA) where: Base-Base interactions energy: -228.972 where: short stacking energy: -105.332 Base-Backbone interact. energy: -0.643 local terms energy: -119.246407 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -356.836498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.836498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.836498 (E_RNA) where: Base-Base interactions energy: -247.676 where: short stacking energy: -106.505 Base-Backbone interact. energy: -0.197 local terms energy: -108.962939 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -323.754112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.754112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.754112 (E_RNA) where: Base-Base interactions energy: -218.226 where: short stacking energy: -93.726 Base-Backbone interact. energy: -1.028 local terms energy: -104.500296 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -201.487163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.487163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.487163 (E_RNA) where: Base-Base interactions energy: -111.888 where: short stacking energy: -54.737 Base-Backbone interact. energy: -0.254 local terms energy: -89.345101 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -7.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -131.818161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.818161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.818161 (E_RNA) where: Base-Base interactions energy: -53.515 where: short stacking energy: -50.787 Base-Backbone interact. energy: -0.347 local terms energy: -77.956160 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -6.326 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: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -468.521242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.521242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.521242 (E_RNA) where: Base-Base interactions energy: -320.695 where: short stacking energy: -145.660 Base-Backbone interact. energy: 1.520 local terms energy: -149.346224 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -42.271 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: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -462.486503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.486503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.486503 (E_RNA) where: Base-Base interactions energy: -321.425 where: short stacking energy: -137.934 Base-Backbone interact. energy: -0.174 local terms energy: -140.887426 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -442.764053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.764053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.764053 (E_RNA) where: Base-Base interactions energy: -297.806 where: short stacking energy: -132.675 Base-Backbone interact. energy: -0.062 local terms energy: -144.896291 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -42.252 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: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -439.603314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.603314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.603314 (E_RNA) where: Base-Base interactions energy: -297.913 where: short stacking energy: -119.999 Base-Backbone interact. energy: -0.419 local terms energy: -141.270789 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -356.827073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.827073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.827073 (E_RNA) where: Base-Base interactions energy: -238.049 where: short stacking energy: -110.552 Base-Backbone interact. energy: -0.037 local terms energy: -118.741667 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -356.513113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.513113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.513113 (E_RNA) where: Base-Base interactions energy: -251.012 where: short stacking energy: -112.950 Base-Backbone interact. energy: 0.910 local terms energy: -106.410930 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -19.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -361.239054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.239054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.239054 (E_RNA) where: Base-Base interactions energy: -251.383 where: short stacking energy: -117.540 Base-Backbone interact. energy: -0.529 local terms energy: -109.327764 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -26.953 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: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -328.538714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.538714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.538714 (E_RNA) where: Base-Base interactions energy: -219.617 where: short stacking energy: -114.238 Base-Backbone interact. energy: -0.122 local terms energy: -108.799005 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -236.922402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.922402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.922402 (E_RNA) where: Base-Base interactions energy: -133.977 where: short stacking energy: -73.405 Base-Backbone interact. energy: -0.272 local terms energy: -102.673535 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -10.652 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: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -130.244841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.244841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.244841 (E_RNA) where: Base-Base interactions energy: -62.718 where: short stacking energy: -51.866 Base-Backbone interact. energy: -1.066 local terms energy: -66.461102 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -451.228104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.228104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.228104 (E_RNA) where: Base-Base interactions energy: -298.097 where: short stacking energy: -144.069 Base-Backbone interact. energy: -0.357 local terms energy: -152.774356 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -41.990 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: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -471.327733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.327733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.327733 (E_RNA) where: Base-Base interactions energy: -333.381 where: short stacking energy: -142.506 Base-Backbone interact. energy: -1.067 local terms energy: -136.879944 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -41.387 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: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -453.009966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.009966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.009966 (E_RNA) where: Base-Base interactions energy: -305.977 where: short stacking energy: -140.418 Base-Backbone interact. energy: -0.012 local terms energy: -147.020855 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -434.672800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.672800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.672800 (E_RNA) where: Base-Base interactions energy: -297.854 where: short stacking energy: -121.211 Base-Backbone interact. energy: 1.917 local terms energy: -138.736092 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -32.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -335.328035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.328035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.328035 (E_RNA) where: Base-Base interactions energy: -215.172 where: short stacking energy: -108.976 Base-Backbone interact. energy: 0.419 local terms energy: -120.574953 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -30.159 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: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -327.502173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.502173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.502173 (E_RNA) where: Base-Base interactions energy: -223.507 where: short stacking energy: -86.738 Base-Backbone interact. energy: -0.500 local terms energy: -103.495209 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -11.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -326.625517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.625517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.625517 (E_RNA) where: Base-Base interactions energy: -215.740 where: short stacking energy: -94.797 Base-Backbone interact. energy: -0.130 local terms energy: -110.755018 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -23.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -353.950229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.950229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.950229 (E_RNA) where: Base-Base interactions energy: -229.381 where: short stacking energy: -100.414 Base-Backbone interact. energy: -0.164 local terms energy: -124.405350 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -17.813 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: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -218.086360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.086360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.086360 (E_RNA) where: Base-Base interactions energy: -122.653 where: short stacking energy: -71.436 Base-Backbone interact. energy: 1.073 local terms energy: -96.506643 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -5.503 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: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -129.566568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.566568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.566568 (E_RNA) where: Base-Base interactions energy: -46.262 where: short stacking energy: -30.344 Base-Backbone interact. energy: -0.260 local terms energy: -83.045373 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -471.084617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.084617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.084617 (E_RNA) where: Base-Base interactions energy: -322.733 where: short stacking energy: -141.178 Base-Backbone interact. energy: -0.683 local terms energy: -147.669305 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -457.395692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.395692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.395692 (E_RNA) where: Base-Base interactions energy: -301.609 where: short stacking energy: -144.493 Base-Backbone interact. energy: -0.029 local terms energy: -155.757870 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -449.073698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.073698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.073698 (E_RNA) where: Base-Base interactions energy: -299.052 where: short stacking energy: -141.797 Base-Backbone interact. energy: -0.067 local terms energy: -149.954894 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -44.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -447.908089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.908089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.908089 (E_RNA) where: Base-Base interactions energy: -313.258 where: short stacking energy: -125.893 Base-Backbone interact. energy: -0.766 local terms energy: -133.883580 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -358.951943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.951943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.951943 (E_RNA) where: Base-Base interactions energy: -243.530 where: short stacking energy: -109.120 Base-Backbone interact. energy: -0.733 local terms energy: -114.688756 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -26.174 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: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -345.911886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.911886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.911886 (E_RNA) where: Base-Base interactions energy: -223.088 where: short stacking energy: -109.439 Base-Backbone interact. energy: 1.061 local terms energy: -123.885163 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -28.154 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: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -355.216851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.216851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.216851 (E_RNA) where: Base-Base interactions energy: -247.119 where: short stacking energy: -106.738 Base-Backbone interact. energy: -0.570 local terms energy: -107.527399 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -317.301438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.301438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.301438 (E_RNA) where: Base-Base interactions energy: -210.728 where: short stacking energy: -97.487 Base-Backbone interact. energy: -0.486 local terms energy: -106.086950 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -218.073040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.073040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.073040 (E_RNA) where: Base-Base interactions energy: -130.309 where: short stacking energy: -58.595 Base-Backbone interact. energy: -2.352 local terms energy: -85.412315 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -9.746 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: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -145.497962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.497962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.497962 (E_RNA) where: Base-Base interactions energy: -61.907 where: short stacking energy: -34.254 Base-Backbone interact. energy: 1.873 local terms energy: -85.463427 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: 6.891 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: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -475.499178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.499178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.499178 (E_RNA) where: Base-Base interactions energy: -326.764 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.150 local terms energy: -148.584505 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -462.601728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.601728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.601728 (E_RNA) where: Base-Base interactions energy: -314.442 where: short stacking energy: -150.311 Base-Backbone interact. energy: -0.057 local terms energy: -148.102637 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -449.109764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.109764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.109764 (E_RNA) where: Base-Base interactions energy: -302.543 where: short stacking energy: -139.192 Base-Backbone interact. energy: 2.044 local terms energy: -148.611431 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -43.793 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: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -423.534814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.534814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.534814 (E_RNA) where: Base-Base interactions energy: -300.911 where: short stacking energy: -130.418 Base-Backbone interact. energy: 1.258 local terms energy: -123.881347 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -29.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -347.887542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.887542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.887542 (E_RNA) where: Base-Base interactions energy: -232.032 where: short stacking energy: -93.728 Base-Backbone interact. energy: -0.755 local terms energy: -115.100168 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -379.231920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.231920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.231920 (E_RNA) where: Base-Base interactions energy: -256.231 where: short stacking energy: -113.673 Base-Backbone interact. energy: -0.241 local terms energy: -122.759860 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -25.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -344.648795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.648795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.648795 (E_RNA) where: Base-Base interactions energy: -220.837 where: short stacking energy: -95.023 Base-Backbone interact. energy: 0.516 local terms energy: -124.327466 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -228.472728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.472728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.472728 (E_RNA) where: Base-Base interactions energy: -129.758 where: short stacking energy: -77.572 Base-Backbone interact. energy: 1.147 local terms energy: -99.861377 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -11.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -316.765014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.765014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.765014 (E_RNA) where: Base-Base interactions energy: -226.095 where: short stacking energy: -96.826 Base-Backbone interact. energy: -0.043 local terms energy: -90.627638 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -14.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -127.540265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.540265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.540265 (E_RNA) where: Base-Base interactions energy: -53.333 where: short stacking energy: -52.585 Base-Backbone interact. energy: -0.125 local terms energy: -74.082001 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -11.271 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -5.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -456.304890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.304890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.304890 (E_RNA) where: Base-Base interactions energy: -301.498 where: short stacking energy: -139.849 Base-Backbone interact. energy: -0.049 local terms energy: -154.758436 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -25.252 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: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -467.161135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.161135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.161135 (E_RNA) where: Base-Base interactions energy: -311.124 where: short stacking energy: -139.851 Base-Backbone interact. energy: -1.332 local terms energy: -154.704839 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -43.128 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: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -442.920818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.920818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.920818 (E_RNA) where: Base-Base interactions energy: -297.930 where: short stacking energy: -135.057 Base-Backbone interact. energy: -0.025 local terms energy: -144.965735 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -409.015661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.015661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.015661 (E_RNA) where: Base-Base interactions energy: -282.636 where: short stacking energy: -110.334 Base-Backbone interact. energy: 6.350 local terms energy: -132.729948 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -23.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -353.090669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.090669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.090669 (E_RNA) where: Base-Base interactions energy: -242.934 where: short stacking energy: -98.508 Base-Backbone interact. energy: 0.584 local terms energy: -110.741048 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -23.905 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: 248 Temperature: 1.150000 Total energy: -348.709862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.709862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.709862 (E_RNA) where: Base-Base interactions energy: -243.170 where: short stacking energy: -95.021 Base-Backbone interact. energy: 0.081 local terms energy: -105.620783 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -14.163 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: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -350.261093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.261093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.261093 (E_RNA) where: Base-Base interactions energy: -221.935 where: short stacking energy: -113.851 Base-Backbone interact. energy: -2.655 local terms energy: -125.671441 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -248.494952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.494952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.494952 (E_RNA) where: Base-Base interactions energy: -137.834 where: short stacking energy: -72.233 Base-Backbone interact. energy: -1.024 local terms energy: -109.636584 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -17.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -331.185344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.185344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.185344 (E_RNA) where: Base-Base interactions energy: -230.855 where: short stacking energy: -93.248 Base-Backbone interact. energy: -0.332 local terms energy: -99.997889 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -13.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -146.403480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.403480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.403480 (E_RNA) where: Base-Base interactions energy: -72.314 where: short stacking energy: -28.848 Base-Backbone interact. energy: -0.332 local terms energy: -73.756631 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: 3.920 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: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -453.904511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.904511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.904511 (E_RNA) where: Base-Base interactions energy: -311.350 where: short stacking energy: -145.121 Base-Backbone interact. energy: -0.591 local terms energy: -141.963897 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -18.596 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: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -463.344308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.344308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.344308 (E_RNA) where: Base-Base interactions energy: -324.171 where: short stacking energy: -138.215 Base-Backbone interact. energy: -0.646 local terms energy: -138.526652 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -447.670661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.670661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.670661 (E_RNA) where: Base-Base interactions energy: -304.320 where: short stacking energy: -146.426 Base-Backbone interact. energy: -0.293 local terms energy: -143.057029 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -44.056 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: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -411.342516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.342516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.342516 (E_RNA) where: Base-Base interactions energy: -280.156 where: short stacking energy: -102.089 Base-Backbone interact. energy: -1.239 local terms energy: -129.947394 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -367.721916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.721916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.721916 (E_RNA) where: Base-Base interactions energy: -254.327 where: short stacking energy: -97.525 Base-Backbone interact. energy: -0.178 local terms energy: -113.217158 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -25.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -336.934472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.934472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.934472 (E_RNA) where: Base-Base interactions energy: -210.344 where: short stacking energy: -103.902 Base-Backbone interact. energy: -0.055 local terms energy: -126.535360 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -297.366391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.366391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.366391 (E_RNA) where: Base-Base interactions energy: -200.829 where: short stacking energy: -81.230 Base-Backbone interact. energy: -1.042 local terms energy: -95.495528 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -19.052 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: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -285.342971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.342971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.342971 (E_RNA) where: Base-Base interactions energy: -203.561 where: short stacking energy: -81.164 Base-Backbone interact. energy: 4.311 local terms energy: -86.092951 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -11.996 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: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -237.244022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.244022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.244022 (E_RNA) where: Base-Base interactions energy: -136.492 where: short stacking energy: -67.764 Base-Backbone interact. energy: -0.130 local terms energy: -100.621512 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -9.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -180.226297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.226297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.226297 (E_RNA) where: Base-Base interactions energy: -94.593 where: short stacking energy: -45.712 Base-Backbone interact. energy: -0.137 local terms energy: -85.496094 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -5.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -478.945220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.945220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.945220 (E_RNA) where: Base-Base interactions energy: -320.209 where: short stacking energy: -134.230 Base-Backbone interact. energy: -0.791 local terms energy: -157.945224 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -459.195137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.195137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.195137 (E_RNA) where: Base-Base interactions energy: -306.808 where: short stacking energy: -146.597 Base-Backbone interact. energy: -0.004 local terms energy: -152.383357 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -461.748261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.748261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.748261 (E_RNA) where: Base-Base interactions energy: -311.801 where: short stacking energy: -141.451 Base-Backbone interact. energy: -0.098 local terms energy: -149.848670 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -46.506 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: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -422.854700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.854700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.854700 (E_RNA) where: Base-Base interactions energy: -297.412 where: short stacking energy: -125.563 Base-Backbone interact. energy: -0.895 local terms energy: -124.548432 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -23.968 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: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -354.510948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.510948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.510948 (E_RNA) where: Base-Base interactions energy: -242.849 where: short stacking energy: -90.851 Base-Backbone interact. energy: -0.452 local terms energy: -111.210471 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -16.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -329.382684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.382684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.382684 (E_RNA) where: Base-Base interactions energy: -207.939 where: short stacking energy: -114.055 Base-Backbone interact. energy: 1.094 local terms energy: -122.537843 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -30.120 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: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -305.191253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.191253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.191253 (E_RNA) where: Base-Base interactions energy: -192.528 where: short stacking energy: -97.701 Base-Backbone interact. energy: -0.272 local terms energy: -112.390446 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -21.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -287.802261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.802261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.802261 (E_RNA) where: Base-Base interactions energy: -191.009 where: short stacking energy: -78.635 Base-Backbone interact. energy: 0.652 local terms energy: -97.445538 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -16.224 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: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -125.259325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.259325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.259325 (E_RNA) where: Base-Base interactions energy: -39.892 where: short stacking energy: -36.824 Base-Backbone interact. energy: -1.369 local terms energy: -83.998552 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: 1.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -217.057884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.057884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.057884 (E_RNA) where: Base-Base interactions energy: -128.882 where: short stacking energy: -65.633 Base-Backbone interact. energy: 0.870 local terms energy: -89.045793 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -10.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -471.118607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.118607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.118607 (E_RNA) where: Base-Base interactions energy: -323.962 where: short stacking energy: -143.094 Base-Backbone interact. energy: -0.266 local terms energy: -146.890906 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -455.475539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.475539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.475539 (E_RNA) where: Base-Base interactions energy: -308.728 where: short stacking energy: -146.779 Base-Backbone interact. energy: -0.061 local terms energy: -146.686392 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -43.934 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: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -442.080314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.080314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.080314 (E_RNA) where: Base-Base interactions energy: -299.051 where: short stacking energy: -148.767 Base-Backbone interact. energy: -0.157 local terms energy: -142.872251 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -388.669536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.669536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.669536 (E_RNA) where: Base-Base interactions energy: -272.202 where: short stacking energy: -116.399 Base-Backbone interact. energy: 1.650 local terms energy: -118.117457 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -412.354078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.354078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.354078 (E_RNA) where: Base-Base interactions energy: -288.206 where: short stacking energy: -103.628 Base-Backbone interact. energy: 0.485 local terms energy: -124.632549 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -317.419116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.419116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.419116 (E_RNA) where: Base-Base interactions energy: -190.792 where: short stacking energy: -106.434 Base-Backbone interact. energy: -0.515 local terms energy: -126.112767 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -20.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -260.835065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.835065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.835065 (E_RNA) where: Base-Base interactions energy: -162.464 where: short stacking energy: -71.493 Base-Backbone interact. energy: -1.094 local terms energy: -97.276567 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -5.346 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: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -342.423947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.423947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.423947 (E_RNA) where: Base-Base interactions energy: -245.118 where: short stacking energy: -97.432 Base-Backbone interact. energy: -0.054 local terms energy: -97.252265 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -130.224712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.224712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.224712 (E_RNA) where: Base-Base interactions energy: -34.705 where: short stacking energy: -26.026 Base-Backbone interact. energy: -1.164 local terms energy: -94.355540 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: 0.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -197.120575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.120575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.120575 (E_RNA) where: Base-Base interactions energy: -121.386 where: short stacking energy: -70.983 Base-Backbone interact. energy: 2.147 local terms energy: -77.881716 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -468.729910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.729910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.729910 (E_RNA) where: Base-Base interactions energy: -317.856 where: short stacking energy: -142.824 Base-Backbone interact. energy: -2.120 local terms energy: -148.754069 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -43.031 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: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -453.194786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.194786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.194786 (E_RNA) where: Base-Base interactions energy: -295.140 where: short stacking energy: -136.761 Base-Backbone interact. energy: -0.308 local terms energy: -157.746311 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -42.260 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: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -439.526937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.526937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.526937 (E_RNA) where: Base-Base interactions energy: -288.215 where: short stacking energy: -131.815 Base-Backbone interact. energy: -1.126 local terms energy: -150.185717 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -411.004235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.004235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.004235 (E_RNA) where: Base-Base interactions energy: -286.472 where: short stacking energy: -114.666 Base-Backbone interact. energy: 0.321 local terms energy: -124.852543 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -26.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -423.531331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.531331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.531331 (E_RNA) where: Base-Base interactions energy: -294.842 where: short stacking energy: -109.390 Base-Backbone interact. energy: -0.177 local terms energy: -128.511653 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -324.456955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.456955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.456955 (E_RNA) where: Base-Base interactions energy: -204.649 where: short stacking energy: -95.337 Base-Backbone interact. energy: 0.419 local terms energy: -120.227482 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -28.217 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: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -376.751345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.751345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.751345 (E_RNA) where: Base-Base interactions energy: -256.329 where: short stacking energy: -106.034 Base-Backbone interact. energy: 0.429 local terms energy: -120.851444 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -30.186 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: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -284.828537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.828537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.828537 (E_RNA) where: Base-Base interactions energy: -178.767 where: short stacking energy: -94.117 Base-Backbone interact. energy: -0.781 local terms energy: -105.280782 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -15.895 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: 252 Temperature: 1.300000 Total energy: -137.307550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.307550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.307550 (E_RNA) where: Base-Base interactions energy: -46.675 where: short stacking energy: -43.927 Base-Backbone interact. energy: -0.590 local terms energy: -90.041780 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -2.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -127.081777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.081777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.081777 (E_RNA) where: Base-Base interactions energy: -40.535 where: short stacking energy: -38.687 Base-Backbone interact. energy: -0.196 local terms energy: -86.350240 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -2.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -468.722435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.722435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.722435 (E_RNA) where: Base-Base interactions energy: -314.331 where: short stacking energy: -141.854 Base-Backbone interact. energy: -0.574 local terms energy: -153.816585 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -453.998581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.998581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.998581 (E_RNA) where: Base-Base interactions energy: -309.593 where: short stacking energy: -150.965 Base-Backbone interact. energy: -0.020 local terms energy: -144.386355 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -45.233 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: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -443.344433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.344433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.344433 (E_RNA) where: Base-Base interactions energy: -308.330 where: short stacking energy: -148.877 Base-Backbone interact. energy: -0.042 local terms energy: -134.972451 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -436.029170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.029170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.029170 (E_RNA) where: Base-Base interactions energy: -307.292 where: short stacking energy: -119.887 Base-Backbone interact. energy: -1.434 local terms energy: -127.303376 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -402.436596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.436596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.436596 (E_RNA) where: Base-Base interactions energy: -275.418 where: short stacking energy: -120.941 Base-Backbone interact. energy: -0.323 local terms energy: -126.695819 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -380.841435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.841435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.841435 (E_RNA) where: Base-Base interactions energy: -262.099 where: short stacking energy: -119.129 Base-Backbone interact. energy: 1.647 local terms energy: -120.389890 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -301.353535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.353535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.353535 (E_RNA) where: Base-Base interactions energy: -186.532 where: short stacking energy: -81.394 Base-Backbone interact. energy: -0.781 local terms energy: -114.041122 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -242.859115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.859115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.859115 (E_RNA) where: Base-Base interactions energy: -139.110 where: short stacking energy: -49.792 Base-Backbone interact. energy: -1.124 local terms energy: -102.625515 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -6.562 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: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -135.179107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.179107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.179107 (E_RNA) where: Base-Base interactions energy: -57.488 where: short stacking energy: -51.894 Base-Backbone interact. energy: -0.717 local terms energy: -76.974327 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -6.142 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: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -147.471099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.471099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.471099 (E_RNA) where: Base-Base interactions energy: -76.481 where: short stacking energy: -41.864 Base-Backbone interact. energy: 1.113 local terms energy: -72.103119 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: 0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -471.279699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.279699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.279699 (E_RNA) where: Base-Base interactions energy: -316.801 where: short stacking energy: -147.889 Base-Backbone interact. energy: -0.151 local terms energy: -154.327383 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -45.843 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: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -446.580206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.580206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.580206 (E_RNA) where: Base-Base interactions energy: -294.661 where: short stacking energy: -133.910 Base-Backbone interact. energy: -0.024 local terms energy: -151.895504 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -40.780 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: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -439.756198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.756198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.756198 (E_RNA) where: Base-Base interactions energy: -306.202 where: short stacking energy: -123.621 Base-Backbone interact. energy: 0.116 local terms energy: -133.670003 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -32.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -435.521299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.521299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.521299 (E_RNA) where: Base-Base interactions energy: -287.893 where: short stacking energy: -139.929 Base-Backbone interact. energy: -0.003 local terms energy: -147.625106 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -41.481 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: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -392.534232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.534232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.534232 (E_RNA) where: Base-Base interactions energy: -265.231 where: short stacking energy: -109.870 Base-Backbone interact. energy: -0.271 local terms energy: -127.032877 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -32.126 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: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -346.561101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.561101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.561101 (E_RNA) where: Base-Base interactions energy: -244.332 where: short stacking energy: -88.458 Base-Backbone interact. energy: -1.028 local terms energy: -101.201276 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -10.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -276.610747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.610747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.610747 (E_RNA) where: Base-Base interactions energy: -182.543 where: short stacking energy: -82.588 Base-Backbone interact. energy: 1.850 local terms energy: -95.918266 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -11.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -253.066815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.066815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.066815 (E_RNA) where: Base-Base interactions energy: -151.142 where: short stacking energy: -67.740 Base-Backbone interact. energy: -1.346 local terms energy: -100.578693 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -10.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -169.900612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.900612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.900612 (E_RNA) where: Base-Base interactions energy: -81.585 where: short stacking energy: -51.581 Base-Backbone interact. energy: -0.110 local terms energy: -88.205545 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -7.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -125.926852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.926852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.926852 (E_RNA) where: Base-Base interactions energy: -44.859 where: short stacking energy: -44.859 Base-Backbone interact. energy: -0.097 local terms energy: -80.970857 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -16.631 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: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -470.596216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.596216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.596216 (E_RNA) where: Base-Base interactions energy: -328.146 where: short stacking energy: -138.933 Base-Backbone interact. energy: -0.343 local terms energy: -142.106827 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -459.595782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.595782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.595782 (E_RNA) where: Base-Base interactions energy: -310.038 where: short stacking energy: -147.501 Base-Backbone interact. energy: -0.024 local terms energy: -149.534136 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -435.290047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.290047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.290047 (E_RNA) where: Base-Base interactions energy: -305.888 where: short stacking energy: -123.350 Base-Backbone interact. energy: -0.206 local terms energy: -129.196297 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -420.642756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.642756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.642756 (E_RNA) where: Base-Base interactions energy: -291.565 where: short stacking energy: -123.235 Base-Backbone interact. energy: -0.170 local terms energy: -128.908129 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -413.435149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.435149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.435149 (E_RNA) where: Base-Base interactions energy: -283.290 where: short stacking energy: -126.485 Base-Backbone interact. energy: -0.006 local terms energy: -130.139120 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -347.822371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.822371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.822371 (E_RNA) where: Base-Base interactions energy: -239.201 where: short stacking energy: -87.106 Base-Backbone interact. energy: -4.473 local terms energy: -104.147771 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -16.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -300.264578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.264578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.264578 (E_RNA) where: Base-Base interactions energy: -197.936 where: short stacking energy: -73.571 Base-Backbone interact. energy: -1.012 local terms energy: -101.316062 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -258.507798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.507798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.507798 (E_RNA) where: Base-Base interactions energy: -162.606 where: short stacking energy: -81.285 Base-Backbone interact. energy: -0.476 local terms energy: -95.426432 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -6.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -142.192749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.192749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.192749 (E_RNA) where: Base-Base interactions energy: -55.700 where: short stacking energy: -51.829 Base-Backbone interact. energy: -0.497 local terms energy: -85.994974 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -129.456313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.456313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.456313 (E_RNA) where: Base-Base interactions energy: -66.418 where: short stacking energy: -34.494 Base-Backbone interact. energy: -0.100 local terms energy: -62.938890 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -6.836 tors. eta vs tors. theta energy: 10.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -469.015310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.015310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.015310 (E_RNA) where: Base-Base interactions energy: -325.247 where: short stacking energy: -136.599 Base-Backbone interact. energy: -0.291 local terms energy: -143.477406 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -461.542806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.542806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.542806 (E_RNA) where: Base-Base interactions energy: -306.344 where: short stacking energy: -148.819 Base-Backbone interact. energy: -0.094 local terms energy: -155.105222 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -437.089835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.089835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.089835 (E_RNA) where: Base-Base interactions energy: -311.729 where: short stacking energy: -123.423 Base-Backbone interact. energy: -0.295 local terms energy: -125.065843 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -33.899 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: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -443.967102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.967102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.967102 (E_RNA) where: Base-Base interactions energy: -306.406 where: short stacking energy: -127.519 Base-Backbone interact. energy: -0.080 local terms energy: -137.480766 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -413.658619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.658619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.658619 (E_RNA) where: Base-Base interactions energy: -273.186 where: short stacking energy: -127.482 Base-Backbone interact. energy: -0.098 local terms energy: -140.374629 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -13.031 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: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -349.881322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.881322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.881322 (E_RNA) where: Base-Base interactions energy: -245.537 where: short stacking energy: -89.796 Base-Backbone interact. energy: -0.275 local terms energy: -104.069323 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -18.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -259.295605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.295605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.295605 (E_RNA) where: Base-Base interactions energy: -162.462 where: short stacking energy: -73.931 Base-Backbone interact. energy: 0.658 local terms energy: -97.491776 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -9.428 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: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -281.736190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.736190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.736190 (E_RNA) where: Base-Base interactions energy: -171.061 where: short stacking energy: -83.119 Base-Backbone interact. energy: -0.900 local terms energy: -109.775302 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -13.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -131.776134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.776134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.776134 (E_RNA) where: Base-Base interactions energy: -37.877 where: short stacking energy: -28.063 Base-Backbone interact. energy: 3.706 local terms energy: -97.604687 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -0.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -123.047936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.047936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.047936 (E_RNA) where: Base-Base interactions energy: -55.404 where: short stacking energy: -32.187 Base-Backbone interact. energy: 1.185 local terms energy: -68.828403 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: 4.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -467.988203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.988203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.988203 (E_RNA) where: Base-Base interactions energy: -315.909 where: short stacking energy: -143.349 Base-Backbone interact. energy: -1.098 local terms energy: -150.981711 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -40.714 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: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -455.547953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.547953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.547953 (E_RNA) where: Base-Base interactions energy: -309.076 where: short stacking energy: -139.938 Base-Backbone interact. energy: -0.396 local terms energy: -146.075740 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -44.874 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: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -439.224523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.224523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.224523 (E_RNA) where: Base-Base interactions energy: -307.020 where: short stacking energy: -129.578 Base-Backbone interact. energy: -0.344 local terms energy: -131.860576 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -439.415101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.415101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.415101 (E_RNA) where: Base-Base interactions energy: -298.160 where: short stacking energy: -133.977 Base-Backbone interact. energy: -0.949 local terms energy: -140.305557 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -418.286837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.286837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.286837 (E_RNA) where: Base-Base interactions energy: -286.836 where: short stacking energy: -131.349 Base-Backbone interact. energy: -0.296 local terms energy: -131.155337 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -368.233675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.233675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.233675 (E_RNA) where: Base-Base interactions energy: -260.622 where: short stacking energy: -124.344 Base-Backbone interact. energy: 2.019 local terms energy: -109.630822 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -21.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -255.851237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.851237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.851237 (E_RNA) where: Base-Base interactions energy: -146.735 where: short stacking energy: -79.915 Base-Backbone interact. energy: -0.222 local terms energy: -108.894640 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -15.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -242.227646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.227646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.227646 (E_RNA) where: Base-Base interactions energy: -152.246 where: short stacking energy: -61.654 Base-Backbone interact. energy: 4.757 local terms energy: -94.738553 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -8.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -140.805773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.805773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.805773 (E_RNA) where: Base-Base interactions energy: -56.722 where: short stacking energy: -55.417 Base-Backbone interact. energy: -0.110 local terms energy: -83.974428 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -10.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -136.180643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.180643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.180643 (E_RNA) where: Base-Base interactions energy: -50.828 where: short stacking energy: -36.568 Base-Backbone interact. energy: -1.326 local terms energy: -84.026784 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: 0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -465.491128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.491128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.491128 (E_RNA) where: Base-Base interactions energy: -311.881 where: short stacking energy: -153.066 Base-Backbone interact. energy: -0.010 local terms energy: -153.600219 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -47.960 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: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -458.572344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.572344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.572344 (E_RNA) where: Base-Base interactions energy: -307.137 where: short stacking energy: -135.806 Base-Backbone interact. energy: 0.572 local terms energy: -152.006763 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -452.791863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.791863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.791863 (E_RNA) where: Base-Base interactions energy: -310.303 where: short stacking energy: -129.828 Base-Backbone interact. energy: -0.294 local terms energy: -142.195441 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -446.892592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.892592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.892592 (E_RNA) where: Base-Base interactions energy: -308.962 where: short stacking energy: -129.319 Base-Backbone interact. energy: -0.329 local terms energy: -137.602008 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -402.974965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.974965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.974965 (E_RNA) where: Base-Base interactions energy: -271.468 where: short stacking energy: -132.878 Base-Backbone interact. energy: -0.556 local terms energy: -130.951303 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -33.217 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: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -371.002537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.002537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.002537 (E_RNA) where: Base-Base interactions energy: -254.219 where: short stacking energy: -108.021 Base-Backbone interact. energy: 0.002 local terms energy: -116.785131 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -23.479 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: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -217.691573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.691573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.691573 (E_RNA) where: Base-Base interactions energy: -129.655 where: short stacking energy: -58.711 Base-Backbone interact. energy: -0.548 local terms energy: -87.488909 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -248.919461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.919461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.919461 (E_RNA) where: Base-Base interactions energy: -138.833 where: short stacking energy: -75.989 Base-Backbone interact. energy: -0.982 local terms energy: -109.104250 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -19.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -140.106624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.106624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.106624 (E_RNA) where: Base-Base interactions energy: -62.002 where: short stacking energy: -54.892 Base-Backbone interact. energy: -0.370 local terms energy: -77.734316 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -1.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -131.096341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.096341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.096341 (E_RNA) where: Base-Base interactions energy: -42.238 where: short stacking energy: -39.337 Base-Backbone interact. energy: 1.093 local terms energy: -89.951443 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: 2.772 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: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -456.266721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.266721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.266721 (E_RNA) where: Base-Base interactions energy: -306.955 where: short stacking energy: -144.977 Base-Backbone interact. energy: -0.008 local terms energy: -149.303543 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -456.785215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.785215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.785215 (E_RNA) where: Base-Base interactions energy: -314.889 where: short stacking energy: -126.124 Base-Backbone interact. energy: -0.369 local terms energy: -141.527187 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -442.133884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.133884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.133884 (E_RNA) where: Base-Base interactions energy: -307.192 where: short stacking energy: -126.419 Base-Backbone interact. energy: 0.154 local terms energy: -135.095525 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -33.819 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: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -422.418663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.418663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.418663 (E_RNA) where: Base-Base interactions energy: -280.122 where: short stacking energy: -126.836 Base-Backbone interact. energy: -0.017 local terms energy: -142.279524 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -420.043931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.043931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.043931 (E_RNA) where: Base-Base interactions energy: -280.903 where: short stacking energy: -114.520 Base-Backbone interact. energy: -0.277 local terms energy: -138.863369 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -361.735820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.735820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.735820 (E_RNA) where: Base-Base interactions energy: -235.462 where: short stacking energy: -104.508 Base-Backbone interact. energy: -0.339 local terms energy: -125.934633 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -227.082367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.082367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.082367 (E_RNA) where: Base-Base interactions energy: -131.824 where: short stacking energy: -78.315 Base-Backbone interact. energy: -0.294 local terms energy: -94.964968 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -16.394 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: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -223.213585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.213585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.213585 (E_RNA) where: Base-Base interactions energy: -124.256 where: short stacking energy: -62.074 Base-Backbone interact. energy: -0.205 local terms energy: -98.752774 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -10.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -161.089933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.089933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.089933 (E_RNA) where: Base-Base interactions energy: -74.233 where: short stacking energy: -40.793 Base-Backbone interact. energy: 0.653 local terms energy: -87.509557 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -2.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -136.031820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.031820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.031820 (E_RNA) where: Base-Base interactions energy: -47.430 where: short stacking energy: -40.140 Base-Backbone interact. energy: -1.211 local terms energy: -87.391081 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -7.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -463.636619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.636619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.636619 (E_RNA) where: Base-Base interactions energy: -310.613 where: short stacking energy: -146.911 Base-Backbone interact. energy: -1.956 local terms energy: -151.067194 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -445.083942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.083942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.083942 (E_RNA) where: Base-Base interactions energy: -299.265 where: short stacking energy: -142.637 Base-Backbone interact. energy: -0.110 local terms energy: -145.708574 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -435.476182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.476182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.476182 (E_RNA) where: Base-Base interactions energy: -291.770 where: short stacking energy: -115.616 Base-Backbone interact. energy: -0.665 local terms energy: -143.040384 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -416.490138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.490138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.490138 (E_RNA) where: Base-Base interactions energy: -287.449 where: short stacking energy: -125.841 Base-Backbone interact. energy: -0.152 local terms energy: -128.888765 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -444.814669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.814669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.814669 (E_RNA) where: Base-Base interactions energy: -303.500 where: short stacking energy: -140.527 Base-Backbone interact. energy: -0.672 local terms energy: -140.642736 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -42.004 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: 260 Temperature: 1.150000 Total energy: -358.006498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.006498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.006498 (E_RNA) where: Base-Base interactions energy: -254.983 where: short stacking energy: -101.338 Base-Backbone interact. energy: 0.198 local terms energy: -103.221852 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -20.167 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: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -296.215056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.215056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.215056 (E_RNA) where: Base-Base interactions energy: -190.922 where: short stacking energy: -97.512 Base-Backbone interact. energy: 0.002 local terms energy: -105.295272 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -205.442912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.442912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.442912 (E_RNA) where: Base-Base interactions energy: -119.562 where: short stacking energy: -67.527 Base-Backbone interact. energy: -0.343 local terms energy: -85.538095 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -5.316 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: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -204.875950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.875950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.875950 (E_RNA) where: Base-Base interactions energy: -111.715 where: short stacking energy: -66.487 Base-Backbone interact. energy: -0.142 local terms energy: -93.018402 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -15.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -132.239345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.239345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.239345 (E_RNA) where: Base-Base interactions energy: -34.385 where: short stacking energy: -35.854 Base-Backbone interact. energy: -0.875 local terms energy: -96.979648 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -462.882707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.882707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.882707 (E_RNA) where: Base-Base interactions energy: -317.925 where: short stacking energy: -143.370 Base-Backbone interact. energy: -1.032 local terms energy: -143.926023 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -446.026209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.026209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.026209 (E_RNA) where: Base-Base interactions energy: -313.141 where: short stacking energy: -131.379 Base-Backbone interact. energy: -0.367 local terms energy: -132.518372 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -30.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -425.755586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.755586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.755586 (E_RNA) where: Base-Base interactions energy: -287.426 where: short stacking energy: -133.270 Base-Backbone interact. energy: -0.307 local terms energy: -138.022763 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -36.242 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: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -439.949338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.949338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.949338 (E_RNA) where: Base-Base interactions energy: -305.679 where: short stacking energy: -133.142 Base-Backbone interact. energy: 0.006 local terms energy: -134.276606 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -398.957136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.957136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.957136 (E_RNA) where: Base-Base interactions energy: -269.118 where: short stacking energy: -121.248 Base-Backbone interact. energy: -0.156 local terms energy: -129.683549 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -358.475187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.475187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.475187 (E_RNA) where: Base-Base interactions energy: -240.841 where: short stacking energy: -100.933 Base-Backbone interact. energy: -0.074 local terms energy: -117.560549 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -24.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -248.191848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.191848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.191848 (E_RNA) where: Base-Base interactions energy: -148.936 where: short stacking energy: -66.527 Base-Backbone interact. energy: 0.015 local terms energy: -99.270660 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -19.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -215.508728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.508728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.508728 (E_RNA) where: Base-Base interactions energy: -123.232 where: short stacking energy: -66.256 Base-Backbone interact. energy: 1.852 local terms energy: -94.128909 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -8.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -218.129465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.129465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.129465 (E_RNA) where: Base-Base interactions energy: -127.758 where: short stacking energy: -63.902 Base-Backbone interact. energy: -0.305 local terms energy: -90.066479 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -9.384 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: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -124.119653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.119653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.119653 (E_RNA) where: Base-Base interactions energy: -40.210 where: short stacking energy: -40.210 Base-Backbone interact. energy: -0.538 local terms energy: -83.371834 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -455.219096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.219096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.219096 (E_RNA) where: Base-Base interactions energy: -313.191 where: short stacking energy: -129.765 Base-Backbone interact. energy: -0.258 local terms energy: -141.770693 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -461.606255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.606255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.606255 (E_RNA) where: Base-Base interactions energy: -323.286 where: short stacking energy: -133.470 Base-Backbone interact. energy: -0.328 local terms energy: -137.993237 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -464.140845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.140845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.140845 (E_RNA) where: Base-Base interactions energy: -323.584 where: short stacking energy: -141.221 Base-Backbone interact. energy: -0.848 local terms energy: -139.708786 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -422.535555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.535555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.535555 (E_RNA) where: Base-Base interactions energy: -280.559 where: short stacking energy: -130.985 Base-Backbone interact. energy: -0.187 local terms energy: -141.790084 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -396.223076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.223076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.223076 (E_RNA) where: Base-Base interactions energy: -271.878 where: short stacking energy: -117.542 Base-Backbone interact. energy: -0.414 local terms energy: -123.931125 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -30.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -400.433766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.433766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.433766 (E_RNA) where: Base-Base interactions energy: -272.438 where: short stacking energy: -114.318 Base-Backbone interact. energy: -0.521 local terms energy: -127.474528 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -32.076 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: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -249.007846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.007846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.007846 (E_RNA) where: Base-Base interactions energy: -149.917 where: short stacking energy: -72.344 Base-Backbone interact. energy: 1.031 local terms energy: -100.122171 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -12.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -237.621179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.621179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.621179 (E_RNA) where: Base-Base interactions energy: -128.552 where: short stacking energy: -77.173 Base-Backbone interact. energy: -0.093 local terms energy: -108.976057 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -15.743 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: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -239.459598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.459598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.459598 (E_RNA) where: Base-Base interactions energy: -136.044 where: short stacking energy: -77.672 Base-Backbone interact. energy: -0.207 local terms energy: -103.208617 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -17.268 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: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -157.806632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.806632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.806632 (E_RNA) where: Base-Base interactions energy: -67.193 where: short stacking energy: -59.089 Base-Backbone interact. energy: -0.510 local terms energy: -90.103150 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -6.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -455.068545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.068545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.068545 (E_RNA) where: Base-Base interactions energy: -313.876 where: short stacking energy: -135.343 Base-Backbone interact. energy: -0.408 local terms energy: -140.783813 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -471.659946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.659946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.659946 (E_RNA) where: Base-Base interactions energy: -320.606 where: short stacking energy: -136.156 Base-Backbone interact. energy: -0.137 local terms energy: -150.916829 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -41.136 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: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -447.755507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.755507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.755507 (E_RNA) where: Base-Base interactions energy: -302.944 where: short stacking energy: -133.665 Base-Backbone interact. energy: 0.049 local terms energy: -144.860077 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -420.884834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.884834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.884834 (E_RNA) where: Base-Base interactions energy: -287.985 where: short stacking energy: -135.757 Base-Backbone interact. energy: -0.046 local terms energy: -132.853953 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -399.740102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.740102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.740102 (E_RNA) where: Base-Base interactions energy: -282.359 where: short stacking energy: -114.073 Base-Backbone interact. energy: -0.434 local terms energy: -116.946410 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -25.379 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: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -387.076599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.076599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.076599 (E_RNA) where: Base-Base interactions energy: -259.865 where: short stacking energy: -107.884 Base-Backbone interact. energy: 1.391 local terms energy: -128.602394 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -30.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -273.945154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.945154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.945154 (E_RNA) where: Base-Base interactions energy: -154.400 where: short stacking energy: -98.351 Base-Backbone interact. energy: 0.795 local terms energy: -120.340215 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -223.822119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.822119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.822119 (E_RNA) where: Base-Base interactions energy: -132.315 where: short stacking energy: -76.159 Base-Backbone interact. energy: 0.785 local terms energy: -92.292552 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -12.313 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: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -220.317640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.317640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.317640 (E_RNA) where: Base-Base interactions energy: -120.472 where: short stacking energy: -67.336 Base-Backbone interact. energy: 0.066 local terms energy: -99.911659 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -12.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -117.995493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.995493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.995493 (E_RNA) where: Base-Base interactions energy: -41.667 where: short stacking energy: -31.886 Base-Backbone interact. energy: 2.142 local terms energy: -78.470337 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: 2.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -475.708585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.708585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.708585 (E_RNA) where: Base-Base interactions energy: -333.347 where: short stacking energy: -142.555 Base-Backbone interact. energy: -0.453 local terms energy: -141.908419 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -40.310 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: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -449.552685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.552685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.552685 (E_RNA) where: Base-Base interactions energy: -311.792 where: short stacking energy: -121.999 Base-Backbone interact. energy: -0.567 local terms energy: -137.193628 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -30.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -447.861300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.861300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.861300 (E_RNA) where: Base-Base interactions energy: -307.565 where: short stacking energy: -139.229 Base-Backbone interact. energy: -0.312 local terms energy: -139.984369 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -39.627 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: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -424.359081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.359081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.359081 (E_RNA) where: Base-Base interactions energy: -279.700 where: short stacking energy: -124.648 Base-Backbone interact. energy: -0.225 local terms energy: -144.433595 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -405.033334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.033334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.033334 (E_RNA) where: Base-Base interactions energy: -282.128 where: short stacking energy: -118.230 Base-Backbone interact. energy: -0.707 local terms energy: -122.198459 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -26.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -407.680944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.680944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.680944 (E_RNA) where: Base-Base interactions energy: -274.104 where: short stacking energy: -116.610 Base-Backbone interact. energy: 0.566 local terms energy: -134.142948 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -40.238 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: 264 Temperature: 1.200000 Total energy: -251.134718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.134718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.134718 (E_RNA) where: Base-Base interactions energy: -144.926 where: short stacking energy: -86.479 Base-Backbone interact. energy: 1.194 local terms energy: -107.403093 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -17.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -224.466249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.466249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.466249 (E_RNA) where: Base-Base interactions energy: -130.316 where: short stacking energy: -70.607 Base-Backbone interact. energy: 0.042 local terms energy: -94.192357 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -10.021 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: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -138.736294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.736294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.736294 (E_RNA) where: Base-Base interactions energy: -69.435 where: short stacking energy: -38.817 Base-Backbone interact. energy: 0.877 local terms energy: -70.179019 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -124.258913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.258913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.258913 (E_RNA) where: Base-Base interactions energy: -36.380 where: short stacking energy: -35.384 Base-Backbone interact. energy: 0.287 local terms energy: -88.166331 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -9.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -478.881079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.881079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.881079 (E_RNA) where: Base-Base interactions energy: -330.457 where: short stacking energy: -148.707 Base-Backbone interact. energy: -0.054 local terms energy: -148.369465 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -39.788 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: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -461.831937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.831937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.831937 (E_RNA) where: Base-Base interactions energy: -310.297 where: short stacking energy: -139.028 Base-Backbone interact. energy: 0.304 local terms energy: -151.839646 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -25.077 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: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -448.830937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.830937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.830937 (E_RNA) where: Base-Base interactions energy: -307.273 where: short stacking energy: -125.566 Base-Backbone interact. energy: 0.142 local terms energy: -141.699061 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -436.474851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.474851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.474851 (E_RNA) where: Base-Base interactions energy: -293.673 where: short stacking energy: -130.996 Base-Backbone interact. energy: -0.132 local terms energy: -142.670099 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -385.468828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.468828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.468828 (E_RNA) where: Base-Base interactions energy: -257.709 where: short stacking energy: -110.970 Base-Backbone interact. energy: -0.376 local terms energy: -127.383393 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -14.304 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: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -416.531825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.531825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.531825 (E_RNA) where: Base-Base interactions energy: -283.762 where: short stacking energy: -119.233 Base-Backbone interact. energy: -0.426 local terms energy: -132.343650 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -241.804845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.804845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.804845 (E_RNA) where: Base-Base interactions energy: -144.601 where: short stacking energy: -81.169 Base-Backbone interact. energy: 2.115 local terms energy: -99.318737 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -12.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -230.099943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.099943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.099943 (E_RNA) where: Base-Base interactions energy: -133.173 where: short stacking energy: -74.173 Base-Backbone interact. energy: -0.263 local terms energy: -96.663213 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -14.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -138.268339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.268339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.268339 (E_RNA) where: Base-Base interactions energy: -54.652 where: short stacking energy: -50.274 Base-Backbone interact. energy: 0.222 local terms energy: -83.838653 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -5.567 tors. eta vs tors. theta energy: -8.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -131.576679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.576679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.576679 (E_RNA) where: Base-Base interactions energy: -44.269 where: short stacking energy: -38.758 Base-Backbone interact. energy: 0.307 local terms energy: -87.613946 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -3.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -473.931741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.931741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.931741 (E_RNA) where: Base-Base interactions energy: -320.483 where: short stacking energy: -140.212 Base-Backbone interact. energy: -1.589 local terms energy: -151.859968 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -459.717437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.717437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.717437 (E_RNA) where: Base-Base interactions energy: -306.173 where: short stacking energy: -140.034 Base-Backbone interact. energy: -0.590 local terms energy: -152.954400 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -445.616496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.616496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.616496 (E_RNA) where: Base-Base interactions energy: -302.252 where: short stacking energy: -147.443 Base-Backbone interact. energy: -0.265 local terms energy: -143.100015 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -435.011317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.011317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.011317 (E_RNA) where: Base-Base interactions energy: -306.851 where: short stacking energy: -119.721 Base-Backbone interact. energy: -0.539 local terms energy: -127.621416 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -36.259 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: 266 Temperature: 1.100000 Total energy: -423.000382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.000382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.000382 (E_RNA) where: Base-Base interactions energy: -283.135 where: short stacking energy: -128.713 Base-Backbone interact. energy: -0.022 local terms energy: -139.843145 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -381.553090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.553090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.553090 (E_RNA) where: Base-Base interactions energy: -270.951 where: short stacking energy: -102.216 Base-Backbone interact. energy: -1.322 local terms energy: -109.279785 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -21.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -230.343035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.343035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.343035 (E_RNA) where: Base-Base interactions energy: -131.978 where: short stacking energy: -79.697 Base-Backbone interact. energy: -0.327 local terms energy: -98.038172 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -11.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -234.120854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.120854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.120854 (E_RNA) where: Base-Base interactions energy: -125.776 where: short stacking energy: -66.599 Base-Backbone interact. energy: -0.241 local terms energy: -108.103470 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -12.904 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: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -148.992885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.992885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.992885 (E_RNA) where: Base-Base interactions energy: -56.554 where: short stacking energy: -44.637 Base-Backbone interact. energy: 0.190 local terms energy: -92.628377 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -4.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -123.809144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.809144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.809144 (E_RNA) where: Base-Base interactions energy: -39.251 where: short stacking energy: -35.334 Base-Backbone interact. energy: -0.350 local terms energy: -84.208434 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: 2.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -477.665891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.665891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.665891 (E_RNA) where: Base-Base interactions energy: -324.887 where: short stacking energy: -145.473 Base-Backbone interact. energy: -1.036 local terms energy: -151.742617 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -459.809160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.809160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.809160 (E_RNA) where: Base-Base interactions energy: -315.905 where: short stacking energy: -140.456 Base-Backbone interact. energy: -0.954 local terms energy: -142.949974 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -39.759 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: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -456.288948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.288948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.288948 (E_RNA) where: Base-Base interactions energy: -304.647 where: short stacking energy: -138.028 Base-Backbone interact. energy: -1.444 local terms energy: -150.197953 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -433.909830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.909830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.909830 (E_RNA) where: Base-Base interactions energy: -296.094 where: short stacking energy: -138.740 Base-Backbone interact. energy: -0.036 local terms energy: -137.779897 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -402.868532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.868532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.868532 (E_RNA) where: Base-Base interactions energy: -271.115 where: short stacking energy: -111.596 Base-Backbone interact. energy: -0.448 local terms energy: -131.305013 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -30.967 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: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -385.294000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.294000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.294000 (E_RNA) where: Base-Base interactions energy: -272.941 where: short stacking energy: -117.749 Base-Backbone interact. energy: -0.192 local terms energy: -112.160927 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -270.139975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.139975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.139975 (E_RNA) where: Base-Base interactions energy: -157.997 where: short stacking energy: -92.586 Base-Backbone interact. energy: -0.800 local terms energy: -111.342694 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -25.064 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: 267 Temperature: 1.250000 Total energy: -249.818685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.818685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.818685 (E_RNA) where: Base-Base interactions energy: -142.843 where: short stacking energy: -77.939 Base-Backbone interact. energy: -0.084 local terms energy: -106.891556 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -16.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -150.790282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.790282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.790282 (E_RNA) where: Base-Base interactions energy: -61.451 where: short stacking energy: -60.137 Base-Backbone interact. energy: -0.174 local terms energy: -89.164550 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -131.819204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.819204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.819204 (E_RNA) where: Base-Base interactions energy: -51.786 where: short stacking energy: -46.599 Base-Backbone interact. energy: 0.599 local terms energy: -80.632708 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -12.210 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: 268 Temperature: 0.900000 Total energy: -473.485542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.485542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.485542 (E_RNA) where: Base-Base interactions energy: -318.554 where: short stacking energy: -140.607 Base-Backbone interact. energy: -0.188 local terms energy: -154.743436 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -443.885269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.885269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.885269 (E_RNA) where: Base-Base interactions energy: -298.753 where: short stacking energy: -136.759 Base-Backbone interact. energy: -0.223 local terms energy: -144.909525 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -448.263587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.263587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.263587 (E_RNA) where: Base-Base interactions energy: -304.243 where: short stacking energy: -143.802 Base-Backbone interact. energy: -0.178 local terms energy: -143.842832 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -451.624013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.624013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.624013 (E_RNA) where: Base-Base interactions energy: -306.587 where: short stacking energy: -137.125 Base-Backbone interact. energy: 0.643 local terms energy: -145.680211 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -41.745 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: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -411.163473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.163473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.163473 (E_RNA) where: Base-Base interactions energy: -290.113 where: short stacking energy: -110.278 Base-Backbone interact. energy: -0.648 local terms energy: -120.401959 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -367.449123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.449123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.449123 (E_RNA) where: Base-Base interactions energy: -239.777 where: short stacking energy: -106.737 Base-Backbone interact. energy: -0.002 local terms energy: -127.670005 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -264.708681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.708681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.708681 (E_RNA) where: Base-Base interactions energy: -149.023 where: short stacking energy: -86.232 Base-Backbone interact. energy: -0.256 local terms energy: -115.430109 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -24.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -248.911559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.911559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.911559 (E_RNA) where: Base-Base interactions energy: -136.614 where: short stacking energy: -83.043 Base-Backbone interact. energy: -0.047 local terms energy: -112.250428 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -16.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -144.836112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.836112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.836112 (E_RNA) where: Base-Base interactions energy: -63.340 where: short stacking energy: -42.812 Base-Backbone interact. energy: -0.132 local terms energy: -81.364355 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -2.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -131.301594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.301594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.301594 (E_RNA) where: Base-Base interactions energy: -51.592 where: short stacking energy: -35.539 Base-Backbone interact. energy: 0.938 local terms energy: -80.648141 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: 0.936 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: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -475.925850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.925850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.925850 (E_RNA) where: Base-Base interactions energy: -327.208 where: short stacking energy: -147.064 Base-Backbone interact. energy: 0.190 local terms energy: -148.908579 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -458.384366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.384366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.384366 (E_RNA) where: Base-Base interactions energy: -315.377 where: short stacking energy: -143.221 Base-Backbone interact. energy: -0.006 local terms energy: -143.000689 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -452.356247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.356247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.356247 (E_RNA) where: Base-Base interactions energy: -305.613 where: short stacking energy: -140.229 Base-Backbone interact. energy: 0.084 local terms energy: -146.827864 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -454.606411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.606411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.606411 (E_RNA) where: Base-Base interactions energy: -307.641 where: short stacking energy: -136.501 Base-Backbone interact. energy: -0.007 local terms energy: -146.958977 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -428.176059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.176059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.176059 (E_RNA) where: Base-Base interactions energy: -295.868 where: short stacking energy: -119.720 Base-Backbone interact. energy: -0.816 local terms energy: -131.491770 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -387.452094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.452094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.452094 (E_RNA) where: Base-Base interactions energy: -264.211 where: short stacking energy: -116.048 Base-Backbone interact. energy: -0.325 local terms energy: -122.915872 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -31.673 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: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -240.133353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.133353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.133353 (E_RNA) where: Base-Base interactions energy: -136.203 where: short stacking energy: -76.748 Base-Backbone interact. energy: -0.288 local terms energy: -103.642333 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -14.051 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: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -230.680041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.680041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.680041 (E_RNA) where: Base-Base interactions energy: -135.878 where: short stacking energy: -78.171 Base-Backbone interact. energy: -0.552 local terms energy: -94.250512 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -13.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -142.567205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.567205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.567205 (E_RNA) where: Base-Base interactions energy: -69.407 where: short stacking energy: -63.662 Base-Backbone interact. energy: -0.531 local terms energy: -72.629571 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -2.237 tors. eta vs tors. theta energy: -10.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -134.400574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.400574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.400574 (E_RNA) where: Base-Base interactions energy: -47.876 where: short stacking energy: -48.693 Base-Backbone interact. energy: -0.396 local terms energy: -86.128648 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -4.092 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: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -462.753770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.753770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.753770 (E_RNA) where: Base-Base interactions energy: -309.526 where: short stacking energy: -149.761 Base-Backbone interact. energy: -0.028 local terms energy: -153.199448 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -466.748185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.748185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.748185 (E_RNA) where: Base-Base interactions energy: -323.052 where: short stacking energy: -135.462 Base-Backbone interact. energy: 0.732 local terms energy: -144.428510 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -452.306268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.306268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.306268 (E_RNA) where: Base-Base interactions energy: -307.559 where: short stacking energy: -142.203 Base-Backbone interact. energy: -0.201 local terms energy: -144.546353 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -436.976918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.976918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.976918 (E_RNA) where: Base-Base interactions energy: -298.273 where: short stacking energy: -140.216 Base-Backbone interact. energy: -0.596 local terms energy: -138.107847 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -417.166728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.166728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.166728 (E_RNA) where: Base-Base interactions energy: -291.337 where: short stacking energy: -114.890 Base-Backbone interact. energy: 0.264 local terms energy: -126.093379 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -32.988 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: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -365.760094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.760094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.760094 (E_RNA) where: Base-Base interactions energy: -245.124 where: short stacking energy: -112.993 Base-Backbone interact. energy: -0.937 local terms energy: -119.698779 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -29.345 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: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -262.047101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.047101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.047101 (E_RNA) where: Base-Base interactions energy: -147.623 where: short stacking energy: -82.837 Base-Backbone interact. energy: -1.546 local terms energy: -112.878163 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -19.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -232.675400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.675400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.675400 (E_RNA) where: Base-Base interactions energy: -137.180 where: short stacking energy: -81.798 Base-Backbone interact. energy: 0.046 local terms energy: -95.542081 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -16.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -139.277842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.277842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.277842 (E_RNA) where: Base-Base interactions energy: -58.725 where: short stacking energy: -37.661 Base-Backbone interact. energy: -0.957 local terms energy: -79.595590 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: 0.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -124.144794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.144794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.144794 (E_RNA) where: Base-Base interactions energy: -59.447 where: short stacking energy: -49.945 Base-Backbone interact. energy: -1.456 local terms energy: -63.241035 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: 0.176 tors. eta vs tors. theta energy: -0.211 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: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -469.371809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.371809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.371809 (E_RNA) where: Base-Base interactions energy: -315.317 where: short stacking energy: -151.161 Base-Backbone interact. energy: -0.240 local terms energy: -153.815250 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -454.462223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.462223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.462223 (E_RNA) where: Base-Base interactions energy: -310.717 where: short stacking energy: -139.283 Base-Backbone interact. energy: 0.283 local terms energy: -144.028616 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -457.757137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.757137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.757137 (E_RNA) where: Base-Base interactions energy: -318.690 where: short stacking energy: -140.363 Base-Backbone interact. energy: -0.193 local terms energy: -138.873964 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -39.018 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: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -443.115859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.115859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.115859 (E_RNA) where: Base-Base interactions energy: -298.018 where: short stacking energy: -142.475 Base-Backbone interact. energy: -0.550 local terms energy: -144.547924 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -410.069590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.069590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.069590 (E_RNA) where: Base-Base interactions energy: -293.781 where: short stacking energy: -113.436 Base-Backbone interact. energy: -0.644 local terms energy: -115.644144 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -372.378925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.378925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.378925 (E_RNA) where: Base-Base interactions energy: -250.034 where: short stacking energy: -117.284 Base-Backbone interact. energy: -0.291 local terms energy: -122.054432 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -262.479282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.479282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.479282 (E_RNA) where: Base-Base interactions energy: -158.735 where: short stacking energy: -100.131 Base-Backbone interact. energy: 0.479 local terms energy: -104.222959 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -260.191327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.191327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.191327 (E_RNA) where: Base-Base interactions energy: -155.474 where: short stacking energy: -89.181 Base-Backbone interact. energy: -1.417 local terms energy: -103.300777 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -21.378 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: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -157.273120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.273120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.273120 (E_RNA) where: Base-Base interactions energy: -55.053 where: short stacking energy: -55.053 Base-Backbone interact. energy: 1.316 local terms energy: -103.536621 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -13.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -167.645434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.645434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.645434 (E_RNA) where: Base-Base interactions energy: -85.011 where: short stacking energy: -44.867 Base-Backbone interact. energy: -0.623 local terms energy: -82.011664 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -5.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -460.623517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.623517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.623517 (E_RNA) where: Base-Base interactions energy: -312.440 where: short stacking energy: -150.117 Base-Backbone interact. energy: -0.025 local terms energy: -148.158795 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -456.586225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.586225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.586225 (E_RNA) where: Base-Base interactions energy: -312.233 where: short stacking energy: -127.206 Base-Backbone interact. energy: -0.524 local terms energy: -143.828829 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -475.732804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.732804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.732804 (E_RNA) where: Base-Base interactions energy: -322.096 where: short stacking energy: -138.949 Base-Backbone interact. energy: -0.159 local terms energy: -153.477527 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -432.362693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.362693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.362693 (E_RNA) where: Base-Base interactions energy: -298.844 where: short stacking energy: -135.878 Base-Backbone interact. energy: -0.923 local terms energy: -132.595479 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -43.602 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: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -380.217964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.217964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.217964 (E_RNA) where: Base-Base interactions energy: -255.908 where: short stacking energy: -124.316 Base-Backbone interact. energy: 1.924 local terms energy: -126.234200 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -400.959493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.959493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.959493 (E_RNA) where: Base-Base interactions energy: -277.737 where: short stacking energy: -112.934 Base-Backbone interact. energy: -0.800 local terms energy: -122.423035 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -263.019543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.019543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.019543 (E_RNA) where: Base-Base interactions energy: -158.019 where: short stacking energy: -82.422 Base-Backbone interact. energy: 0.651 local terms energy: -105.651740 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -12.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -244.970770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.970770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.970770 (E_RNA) where: Base-Base interactions energy: -135.145 where: short stacking energy: -80.281 Base-Backbone interact. energy: -0.210 local terms energy: -109.616148 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -19.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -181.941689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.941689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.941689 (E_RNA) where: Base-Base interactions energy: -102.405 where: short stacking energy: -64.807 Base-Backbone interact. energy: -0.041 local terms energy: -79.495503 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -1.746 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: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -134.194661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.194661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.194661 (E_RNA) where: Base-Base interactions energy: -55.236 where: short stacking energy: -44.264 Base-Backbone interact. energy: 1.219 local terms energy: -80.177908 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -3.683 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: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -460.426123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.426123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.426123 (E_RNA) where: Base-Base interactions energy: -310.486 where: short stacking energy: -143.801 Base-Backbone interact. energy: -0.097 local terms energy: -149.842632 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -452.909756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.909756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.909756 (E_RNA) where: Base-Base interactions energy: -308.262 where: short stacking energy: -138.972 Base-Backbone interact. energy: -1.107 local terms energy: -143.539854 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -459.139153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.139153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.139153 (E_RNA) where: Base-Base interactions energy: -315.751 where: short stacking energy: -143.520 Base-Backbone interact. energy: -0.096 local terms energy: -143.292695 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -430.165738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.165738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.165738 (E_RNA) where: Base-Base interactions energy: -291.619 where: short stacking energy: -130.162 Base-Backbone interact. energy: 0.262 local terms energy: -138.807904 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -40.560 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: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -375.395713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.395713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.395713 (E_RNA) where: Base-Base interactions energy: -253.708 where: short stacking energy: -121.518 Base-Backbone interact. energy: -0.129 local terms energy: -121.558372 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -33.943 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: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -396.833701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.833701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.833701 (E_RNA) where: Base-Base interactions energy: -275.227 where: short stacking energy: -107.736 Base-Backbone interact. energy: 0.275 local terms energy: -121.881930 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -29.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -265.662993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.662993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.662993 (E_RNA) where: Base-Base interactions energy: -153.175 where: short stacking energy: -82.190 Base-Backbone interact. energy: 0.382 local terms energy: -112.869746 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -230.619545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.619545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.619545 (E_RNA) where: Base-Base interactions energy: -135.631 where: short stacking energy: -69.172 Base-Backbone interact. energy: -0.471 local terms energy: -94.517571 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -21.379 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: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -210.798606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.798606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.798606 (E_RNA) where: Base-Base interactions energy: -119.058 where: short stacking energy: -62.721 Base-Backbone interact. energy: 0.302 local terms energy: -92.043076 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -12.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -138.000638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.000638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.000638 (E_RNA) where: Base-Base interactions energy: -50.480 where: short stacking energy: -37.303 Base-Backbone interact. energy: 0.402 local terms energy: -87.922720 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -9.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -464.630993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.630993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.630993 (E_RNA) where: Base-Base interactions energy: -312.209 where: short stacking energy: -140.129 Base-Backbone interact. energy: -0.721 local terms energy: -151.701371 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -22.520 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: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -454.129711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.129711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.129711 (E_RNA) where: Base-Base interactions energy: -302.407 where: short stacking energy: -134.632 Base-Backbone interact. energy: -0.651 local terms energy: -151.071824 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -43.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -450.010052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.010052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.010052 (E_RNA) where: Base-Base interactions energy: -319.769 where: short stacking energy: -139.189 Base-Backbone interact. energy: -0.394 local terms energy: -129.847421 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -37.032 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: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -436.221577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.221577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.221577 (E_RNA) where: Base-Base interactions energy: -292.005 where: short stacking energy: -136.097 Base-Backbone interact. energy: 0.361 local terms energy: -144.578113 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -41.423 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: 274 Temperature: 1.100000 Total energy: -405.148078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.148078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.148078 (E_RNA) where: Base-Base interactions energy: -279.953 where: short stacking energy: -110.687 Base-Backbone interact. energy: -1.532 local terms energy: -123.663289 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -17.310 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: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -364.046111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.046111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.046111 (E_RNA) where: Base-Base interactions energy: -255.568 where: short stacking energy: -101.781 Base-Backbone interact. energy: -1.097 local terms energy: -107.380662 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -28.008 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: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -255.387227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.387227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.387227 (E_RNA) where: Base-Base interactions energy: -151.652 where: short stacking energy: -71.493 Base-Backbone interact. energy: 1.403 local terms energy: -105.138858 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -17.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -254.166719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.166719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.166719 (E_RNA) where: Base-Base interactions energy: -143.024 where: short stacking energy: -69.222 Base-Backbone interact. energy: -0.056 local terms energy: -111.086973 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -216.596478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.596478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.596478 (E_RNA) where: Base-Base interactions energy: -121.711 where: short stacking energy: -68.752 Base-Backbone interact. energy: -0.561 local terms energy: -94.324894 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -8.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -136.527250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.527250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.527250 (E_RNA) where: Base-Base interactions energy: -35.439 where: short stacking energy: -30.259 Base-Backbone interact. energy: -0.457 local terms energy: -100.631259 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -3.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -465.965216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.965216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.965216 (E_RNA) where: Base-Base interactions energy: -314.731 where: short stacking energy: -140.887 Base-Backbone interact. energy: -0.024 local terms energy: -151.210628 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -42.568 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: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -463.523429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.523429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.523429 (E_RNA) where: Base-Base interactions energy: -326.297 where: short stacking energy: -141.634 Base-Backbone interact. energy: -0.326 local terms energy: -136.900273 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -452.376964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.376964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.376964 (E_RNA) where: Base-Base interactions energy: -306.563 where: short stacking energy: -145.359 Base-Backbone interact. energy: 0.906 local terms energy: -146.720225 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -44.331 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: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -427.585718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.585718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.585718 (E_RNA) where: Base-Base interactions energy: -290.808 where: short stacking energy: -117.734 Base-Backbone interact. energy: -0.768 local terms energy: -136.010172 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -427.652877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.652877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.652877 (E_RNA) where: Base-Base interactions energy: -288.978 where: short stacking energy: -125.790 Base-Backbone interact. energy: -0.665 local terms energy: -138.009262 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -41.454 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: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -377.565546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.565546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.565546 (E_RNA) where: Base-Base interactions energy: -259.415 where: short stacking energy: -123.113 Base-Backbone interact. energy: -0.103 local terms energy: -118.047831 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -30.304 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: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -254.997185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.997185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.997185 (E_RNA) where: Base-Base interactions energy: -157.608 where: short stacking energy: -82.087 Base-Backbone interact. energy: -0.653 local terms energy: -96.736038 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -13.053 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: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -273.784969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.784969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.784969 (E_RNA) where: Base-Base interactions energy: -170.434 where: short stacking energy: -71.393 Base-Backbone interact. energy: -0.351 local terms energy: -102.999391 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -12.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -223.606937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.606937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.606937 (E_RNA) where: Base-Base interactions energy: -125.504 where: short stacking energy: -64.024 Base-Backbone interact. energy: -0.256 local terms energy: -97.847002 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -11.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -133.152203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.152203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.152203 (E_RNA) where: Base-Base interactions energy: -35.543 where: short stacking energy: -32.733 Base-Backbone interact. energy: -0.293 local terms energy: -97.316474 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -5.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -474.587420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.587420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.587420 (E_RNA) where: Base-Base interactions energy: -326.063 where: short stacking energy: -148.895 Base-Backbone interact. energy: -0.430 local terms energy: -148.094842 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -460.552092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.552092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.552092 (E_RNA) where: Base-Base interactions energy: -313.412 where: short stacking energy: -132.255 Base-Backbone interact. energy: -0.298 local terms energy: -146.841418 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -448.325187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.325187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.325187 (E_RNA) where: Base-Base interactions energy: -310.715 where: short stacking energy: -139.432 Base-Backbone interact. energy: -0.153 local terms energy: -137.458012 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -420.513173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.513173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.513173 (E_RNA) where: Base-Base interactions energy: -291.873 where: short stacking energy: -125.687 Base-Backbone interact. energy: 3.210 local terms energy: -131.850683 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -388.995214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.995214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.995214 (E_RNA) where: Base-Base interactions energy: -253.218 where: short stacking energy: -118.173 Base-Backbone interact. energy: 0.794 local terms energy: -136.571283 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -28.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -411.865938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.865938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.865938 (E_RNA) where: Base-Base interactions energy: -282.867 where: short stacking energy: -130.126 Base-Backbone interact. energy: -0.187 local terms energy: -128.811758 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -14.826 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: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -256.980438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.980438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.980438 (E_RNA) where: Base-Base interactions energy: -157.011 where: short stacking energy: -84.727 Base-Backbone interact. energy: 0.542 local terms energy: -100.511042 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -259.832863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.832863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.832863 (E_RNA) where: Base-Base interactions energy: -157.834 where: short stacking energy: -74.967 Base-Backbone interact. energy: 2.406 local terms energy: -104.405059 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -7.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -274.553066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.553066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.553066 (E_RNA) where: Base-Base interactions energy: -164.318 where: short stacking energy: -89.264 Base-Backbone interact. energy: -0.299 local terms energy: -109.935637 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -20.053 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: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -142.920051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.920051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.920051 (E_RNA) where: Base-Base interactions energy: -56.892 where: short stacking energy: -56.201 Base-Backbone interact. energy: -0.333 local terms energy: -85.694287 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -4.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -455.912274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.912274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.912274 (E_RNA) where: Base-Base interactions energy: -298.771 where: short stacking energy: -130.293 Base-Backbone interact. energy: -0.352 local terms energy: -156.789048 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -447.725782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.725782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.725782 (E_RNA) where: Base-Base interactions energy: -310.857 where: short stacking energy: -140.079 Base-Backbone interact. energy: -0.032 local terms energy: -136.836024 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -454.384576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.384576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.384576 (E_RNA) where: Base-Base interactions energy: -311.415 where: short stacking energy: -136.952 Base-Backbone interact. energy: -0.622 local terms energy: -142.347221 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -434.279338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.279338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.279338 (E_RNA) where: Base-Base interactions energy: -304.510 where: short stacking energy: -121.233 Base-Backbone interact. energy: -0.263 local terms energy: -129.506372 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -405.602338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.602338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.602338 (E_RNA) where: Base-Base interactions energy: -267.156 where: short stacking energy: -119.417 Base-Backbone interact. energy: -0.055 local terms energy: -138.390929 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -406.458665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.458665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.458665 (E_RNA) where: Base-Base interactions energy: -281.962 where: short stacking energy: -121.290 Base-Backbone interact. energy: 0.539 local terms energy: -125.035165 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -246.660987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.660987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.660987 (E_RNA) where: Base-Base interactions energy: -148.175 where: short stacking energy: -79.033 Base-Backbone interact. energy: 0.023 local terms energy: -98.509325 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -11.378 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: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -272.823558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.823558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.823558 (E_RNA) where: Base-Base interactions energy: -158.454 where: short stacking energy: -59.750 Base-Backbone interact. energy: -0.720 local terms energy: -113.649546 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -13.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -260.129471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.129471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.129471 (E_RNA) where: Base-Base interactions energy: -169.243 where: short stacking energy: -59.615 Base-Backbone interact. energy: -0.749 local terms energy: -90.137573 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -7.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -138.828534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.828534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.828534 (E_RNA) where: Base-Base interactions energy: -53.030 where: short stacking energy: -46.878 Base-Backbone interact. energy: -0.030 local terms energy: -85.768823 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -2.315 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: 278 Temperature: 0.900000 Total energy: -450.671520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.671520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.671520 (E_RNA) where: Base-Base interactions energy: -295.353 where: short stacking energy: -138.427 Base-Backbone interact. energy: -0.031 local terms energy: -155.287836 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -25.597 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: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -449.216697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.216697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.216697 (E_RNA) where: Base-Base interactions energy: -305.978 where: short stacking energy: -132.863 Base-Backbone interact. energy: -0.171 local terms energy: -143.067961 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -438.739983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.739983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.739983 (E_RNA) where: Base-Base interactions energy: -303.961 where: short stacking energy: -135.350 Base-Backbone interact. energy: -0.678 local terms energy: -134.101146 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -20.024 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: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -424.178392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.178392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.178392 (E_RNA) where: Base-Base interactions energy: -294.178 where: short stacking energy: -120.069 Base-Backbone interact. energy: -0.089 local terms energy: -129.911691 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -405.830472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.830472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.830472 (E_RNA) where: Base-Base interactions energy: -271.470 where: short stacking energy: -110.467 Base-Backbone interact. energy: 1.616 local terms energy: -135.976204 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -393.933600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.933600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.933600 (E_RNA) where: Base-Base interactions energy: -270.712 where: short stacking energy: -118.583 Base-Backbone interact. energy: -0.340 local terms energy: -122.882168 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -29.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -302.860698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.860698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.860698 (E_RNA) where: Base-Base interactions energy: -191.583 where: short stacking energy: -85.863 Base-Backbone interact. energy: -0.561 local terms energy: -110.715807 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -20.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -256.976203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.976203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.976203 (E_RNA) where: Base-Base interactions energy: -155.440 where: short stacking energy: -81.008 Base-Backbone interact. energy: 0.121 local terms energy: -101.657388 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -20.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -262.892409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.892409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.892409 (E_RNA) where: Base-Base interactions energy: -152.621 where: short stacking energy: -69.168 Base-Backbone interact. energy: -0.440 local terms energy: -109.831881 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -11.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -143.117833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.117833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.117833 (E_RNA) where: Base-Base interactions energy: -47.735 where: short stacking energy: -46.226 Base-Backbone interact. energy: -0.197 local terms energy: -95.185731 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -4.234 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: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -479.636238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.636238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.636238 (E_RNA) where: Base-Base interactions energy: -320.957 where: short stacking energy: -152.788 Base-Backbone interact. energy: -2.860 local terms energy: -155.819253 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -457.601296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.601296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.601296 (E_RNA) where: Base-Base interactions energy: -309.703 where: short stacking energy: -139.818 Base-Backbone interact. energy: -0.108 local terms energy: -147.790610 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -40.198 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: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -438.069937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.069937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.069937 (E_RNA) where: Base-Base interactions energy: -301.395 where: short stacking energy: -129.128 Base-Backbone interact. energy: 3.024 local terms energy: -139.699553 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -36.264 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: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -430.840834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.840834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.840834 (E_RNA) where: Base-Base interactions energy: -294.225 where: short stacking energy: -138.580 Base-Backbone interact. energy: -0.227 local terms energy: -136.389094 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -417.318610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.318610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.318610 (E_RNA) where: Base-Base interactions energy: -284.250 where: short stacking energy: -112.045 Base-Backbone interact. energy: -1.064 local terms energy: -132.004576 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -395.640024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.640024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.640024 (E_RNA) where: Base-Base interactions energy: -258.488 where: short stacking energy: -112.933 Base-Backbone interact. energy: -0.477 local terms energy: -136.675088 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -35.042 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: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -299.060535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.060535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.060535 (E_RNA) where: Base-Base interactions energy: -189.085 where: short stacking energy: -79.657 Base-Backbone interact. energy: 0.454 local terms energy: -110.429704 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -21.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -271.317421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.317421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.317421 (E_RNA) where: Base-Base interactions energy: -158.641 where: short stacking energy: -85.915 Base-Backbone interact. energy: -0.250 local terms energy: -112.426512 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -19.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -216.729717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.729717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.729717 (E_RNA) where: Base-Base interactions energy: -136.159 where: short stacking energy: -74.237 Base-Backbone interact. energy: -0.222 local terms energy: -80.349138 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -6.362 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: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -124.802979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.802979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.802979 (E_RNA) where: Base-Base interactions energy: -43.882 where: short stacking energy: -23.693 Base-Backbone interact. energy: -0.310 local terms energy: -80.610782 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: 8.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -458.564197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.564197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.564197 (E_RNA) where: Base-Base interactions energy: -307.875 where: short stacking energy: -140.957 Base-Backbone interact. energy: -0.123 local terms energy: -150.566060 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -461.278901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.278901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.278901 (E_RNA) where: Base-Base interactions energy: -310.705 where: short stacking energy: -138.619 Base-Backbone interact. energy: -0.053 local terms energy: -150.520579 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -442.822716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.822716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.822716 (E_RNA) where: Base-Base interactions energy: -301.716 where: short stacking energy: -122.031 Base-Backbone interact. energy: 0.256 local terms energy: -141.363034 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -425.291809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.291809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.291809 (E_RNA) where: Base-Base interactions energy: -287.266 where: short stacking energy: -130.283 Base-Backbone interact. energy: -0.084 local terms energy: -137.941868 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -41.387 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: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -391.483446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.483446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.483446 (E_RNA) where: Base-Base interactions energy: -270.613 where: short stacking energy: -108.395 Base-Backbone interact. energy: 0.046 local terms energy: -120.916442 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -26.884 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: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -381.900073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.900073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.900073 (E_RNA) where: Base-Base interactions energy: -254.324 where: short stacking energy: -113.479 Base-Backbone interact. energy: -0.135 local terms energy: -127.441712 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -316.573427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.573427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.573427 (E_RNA) where: Base-Base interactions energy: -199.223 where: short stacking energy: -96.203 Base-Backbone interact. energy: 0.166 local terms energy: -117.516444 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -272.928323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.928323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.928323 (E_RNA) where: Base-Base interactions energy: -171.680 where: short stacking energy: -75.345 Base-Backbone interact. energy: -0.457 local terms energy: -100.791142 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -9.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -221.563227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.563227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.563227 (E_RNA) where: Base-Base interactions energy: -132.530 where: short stacking energy: -75.161 Base-Backbone interact. energy: -0.236 local terms energy: -88.797066 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -7.664 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: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -147.197548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.197548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.197548 (E_RNA) where: Base-Base interactions energy: -67.747 where: short stacking energy: -33.029 Base-Backbone interact. energy: -0.935 local terms energy: -78.515733 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: 4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -460.596004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.596004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.596004 (E_RNA) where: Base-Base interactions energy: -306.010 where: short stacking energy: -145.397 Base-Backbone interact. energy: -0.305 local terms energy: -154.281468 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -459.909474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.909474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.909474 (E_RNA) where: Base-Base interactions energy: -310.663 where: short stacking energy: -138.604 Base-Backbone interact. energy: -1.012 local terms energy: -148.234186 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -38.234 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: 281 Temperature: 1.000000 Total energy: -422.200496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.200496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.200496 (E_RNA) where: Base-Base interactions energy: -279.797 where: short stacking energy: -127.903 Base-Backbone interact. energy: -0.278 local terms energy: -142.125099 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -35.108 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: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -402.521301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.521301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.521301 (E_RNA) where: Base-Base interactions energy: -267.498 where: short stacking energy: -114.904 Base-Backbone interact. energy: -0.294 local terms energy: -134.729543 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -26.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -428.887400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.887400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.887400 (E_RNA) where: Base-Base interactions energy: -301.489 where: short stacking energy: -136.361 Base-Backbone interact. energy: -0.084 local terms energy: -127.314845 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -45.467 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: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -413.958593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.958593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.958593 (E_RNA) where: Base-Base interactions energy: -272.151 where: short stacking energy: -123.133 Base-Backbone interact. energy: -0.295 local terms energy: -141.512429 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -278.190702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.190702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.190702 (E_RNA) where: Base-Base interactions energy: -168.539 where: short stacking energy: -80.434 Base-Backbone interact. energy: -0.325 local terms energy: -109.325907 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -12.755 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: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -210.671078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.671078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.671078 (E_RNA) where: Base-Base interactions energy: -116.619 where: short stacking energy: -63.658 Base-Backbone interact. energy: -0.127 local terms energy: -93.925210 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -11.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -233.910911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.910911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.910911 (E_RNA) where: Base-Base interactions energy: -156.662 where: short stacking energy: -72.196 Base-Backbone interact. energy: -0.397 local terms energy: -76.851423 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -8.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -137.898395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.898395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.898395 (E_RNA) where: Base-Base interactions energy: -53.801 where: short stacking energy: -47.150 Base-Backbone interact. energy: -0.146 local terms energy: -83.951623 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -17.448 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: 282 Temperature: 0.900000 Total energy: -464.453032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.453032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.453032 (E_RNA) where: Base-Base interactions energy: -317.204 where: short stacking energy: -139.610 Base-Backbone interact. energy: -1.109 local terms energy: -146.140330 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -454.524748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.524748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.524748 (E_RNA) where: Base-Base interactions energy: -313.542 where: short stacking energy: -143.982 Base-Backbone interact. energy: -0.222 local terms energy: -140.760148 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -450.990985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.990985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.990985 (E_RNA) where: Base-Base interactions energy: -316.614 where: short stacking energy: -137.655 Base-Backbone interact. energy: -0.714 local terms energy: -133.663307 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -18.939 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: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -415.125011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.125011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.125011 (E_RNA) where: Base-Base interactions energy: -276.898 where: short stacking energy: -121.185 Base-Backbone interact. energy: 1.636 local terms energy: -139.863053 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -401.205254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.205254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.205254 (E_RNA) where: Base-Base interactions energy: -273.424 where: short stacking energy: -114.478 Base-Backbone interact. energy: -0.723 local terms energy: -127.058356 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -37.238 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: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -417.684178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.684178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.684178 (E_RNA) where: Base-Base interactions energy: -284.957 where: short stacking energy: -128.270 Base-Backbone interact. energy: -0.071 local terms energy: -132.656577 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -295.676508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.676508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.676508 (E_RNA) where: Base-Base interactions energy: -197.565 where: short stacking energy: -99.947 Base-Backbone interact. energy: -1.298 local terms energy: -96.812980 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -15.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -237.086828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.086828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.086828 (E_RNA) where: Base-Base interactions energy: -140.430 where: short stacking energy: -73.214 Base-Backbone interact. energy: -0.054 local terms energy: -96.602999 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -14.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -253.472423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.472423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.472423 (E_RNA) where: Base-Base interactions energy: -163.633 where: short stacking energy: -79.605 Base-Backbone interact. energy: -1.049 local terms energy: -88.790505 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -12.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -140.339534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.339534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.339534 (E_RNA) where: Base-Base interactions energy: -52.666 where: short stacking energy: -40.644 Base-Backbone interact. energy: -0.271 local terms energy: -87.402310 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -3.354 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: 283 Temperature: 0.900000 Total energy: -465.751793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.751793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.751793 (E_RNA) where: Base-Base interactions energy: -325.943 where: short stacking energy: -144.642 Base-Backbone interact. energy: -0.509 local terms energy: -139.300040 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -441.865804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.865804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.865804 (E_RNA) where: Base-Base interactions energy: -300.164 where: short stacking energy: -125.080 Base-Backbone interact. energy: 0.403 local terms energy: -142.104822 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -451.409117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.409117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.409117 (E_RNA) where: Base-Base interactions energy: -302.365 where: short stacking energy: -138.052 Base-Backbone interact. energy: -0.706 local terms energy: -148.337326 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -438.894991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.894991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.894991 (E_RNA) where: Base-Base interactions energy: -308.695 where: short stacking energy: -128.584 Base-Backbone interact. energy: 0.957 local terms energy: -131.156674 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -406.572304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.572304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.572304 (E_RNA) where: Base-Base interactions energy: -271.780 where: short stacking energy: -134.265 Base-Backbone interact. energy: -0.316 local terms energy: -134.476372 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -403.671191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.671191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.671191 (E_RNA) where: Base-Base interactions energy: -263.266 where: short stacking energy: -121.183 Base-Backbone interact. energy: -0.318 local terms energy: -140.087957 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -32.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -295.817919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.817919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.817919 (E_RNA) where: Base-Base interactions energy: -185.931 where: short stacking energy: -83.329 Base-Backbone interact. energy: -0.770 local terms energy: -109.117310 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -218.477235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.477235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.477235 (E_RNA) where: Base-Base interactions energy: -121.102 where: short stacking energy: -64.772 Base-Backbone interact. energy: -0.583 local terms energy: -96.792119 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -4.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -220.844515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.844515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.844515 (E_RNA) where: Base-Base interactions energy: -128.606 where: short stacking energy: -66.313 Base-Backbone interact. energy: -0.259 local terms energy: -91.979491 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -13.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -128.794206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.794206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.794206 (E_RNA) where: Base-Base interactions energy: -59.408 where: short stacking energy: -46.922 Base-Backbone interact. energy: 0.777 local terms energy: -70.163242 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -6.143 tors. eta vs tors. theta energy: 0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -456.963446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.963446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.963446 (E_RNA) where: Base-Base interactions energy: -312.893 where: short stacking energy: -131.158 Base-Backbone interact. energy: -0.074 local terms energy: -143.997109 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -444.790628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.790628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.790628 (E_RNA) where: Base-Base interactions energy: -303.759 where: short stacking energy: -125.698 Base-Backbone interact. energy: -0.641 local terms energy: -140.389915 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -453.435858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.435858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.435858 (E_RNA) where: Base-Base interactions energy: -306.788 where: short stacking energy: -136.135 Base-Backbone interact. energy: 0.280 local terms energy: -146.927660 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -440.038212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.038212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.038212 (E_RNA) where: Base-Base interactions energy: -301.535 where: short stacking energy: -132.736 Base-Backbone interact. energy: -0.469 local terms energy: -138.034451 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -32.555 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: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -418.383287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.383287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.383287 (E_RNA) where: Base-Base interactions energy: -280.524 where: short stacking energy: -134.254 Base-Backbone interact. energy: -0.018 local terms energy: -137.841224 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -38.561 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: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -405.954734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.954734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.954734 (E_RNA) where: Base-Base interactions energy: -276.692 where: short stacking energy: -125.815 Base-Backbone interact. energy: -0.164 local terms energy: -129.098788 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -290.407715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.407715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.407715 (E_RNA) where: Base-Base interactions energy: -177.010 where: short stacking energy: -90.443 Base-Backbone interact. energy: -0.460 local terms energy: -112.936826 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -21.282 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: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -233.088477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.088477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.088477 (E_RNA) where: Base-Base interactions energy: -136.365 where: short stacking energy: -87.558 Base-Backbone interact. energy: -0.731 local terms energy: -95.992389 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -17.825 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: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -132.294629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.294629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.294629 (E_RNA) where: Base-Base interactions energy: -49.813 where: short stacking energy: -42.012 Base-Backbone interact. energy: -0.329 local terms energy: -82.152411 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -3.219 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: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -220.592466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.592466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.592466 (E_RNA) where: Base-Base interactions energy: -138.877 where: short stacking energy: -68.214 Base-Backbone interact. energy: -0.503 local terms energy: -81.212452 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -8.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -460.664894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.664894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.664894 (E_RNA) where: Base-Base interactions energy: -306.169 where: short stacking energy: -142.707 Base-Backbone interact. energy: -2.668 local terms energy: -151.827288 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -441.850746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.850746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.850746 (E_RNA) where: Base-Base interactions energy: -296.323 where: short stacking energy: -142.500 Base-Backbone interact. energy: -0.096 local terms energy: -145.431392 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -446.816681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.816681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.816681 (E_RNA) where: Base-Base interactions energy: -304.259 where: short stacking energy: -140.435 Base-Backbone interact. energy: -1.943 local terms energy: -140.614857 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -434.426029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.426029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.426029 (E_RNA) where: Base-Base interactions energy: -299.365 where: short stacking energy: -135.568 Base-Backbone interact. energy: -0.176 local terms energy: -134.884546 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -32.973 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: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -422.467649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.467649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.467649 (E_RNA) where: Base-Base interactions energy: -287.611 where: short stacking energy: -127.966 Base-Backbone interact. energy: 1.733 local terms energy: -136.590280 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -423.466159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.466159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.466159 (E_RNA) where: Base-Base interactions energy: -287.544 where: short stacking energy: -124.391 Base-Backbone interact. energy: -0.104 local terms energy: -135.818078 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -310.587427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.587427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.587427 (E_RNA) where: Base-Base interactions energy: -194.169 where: short stacking energy: -98.873 Base-Backbone interact. energy: -0.206 local terms energy: -116.212631 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -19.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -251.652053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.652053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.652053 (E_RNA) where: Base-Base interactions energy: -162.187 where: short stacking energy: -97.809 Base-Backbone interact. energy: -0.249 local terms energy: -89.216276 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -23.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -153.174762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.174762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.174762 (E_RNA) where: Base-Base interactions energy: -62.378 where: short stacking energy: -52.521 Base-Backbone interact. energy: -0.355 local terms energy: -90.441600 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -6.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -175.837318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.837318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.837318 (E_RNA) where: Base-Base interactions energy: -97.116 where: short stacking energy: -55.511 Base-Backbone interact. energy: -0.503 local terms energy: -78.218694 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -8.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -464.022617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.022617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.022617 (E_RNA) where: Base-Base interactions energy: -309.934 where: short stacking energy: -149.350 Base-Backbone interact. energy: 0.297 local terms energy: -154.384875 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -45.463 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: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -460.431312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.431312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.431312 (E_RNA) where: Base-Base interactions energy: -329.773 where: short stacking energy: -145.661 Base-Backbone interact. energy: -0.746 local terms energy: -129.911789 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -441.324867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.324867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.324867 (E_RNA) where: Base-Base interactions energy: -310.136 where: short stacking energy: -134.961 Base-Backbone interact. energy: 0.088 local terms energy: -131.277198 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -438.386328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.386328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.386328 (E_RNA) where: Base-Base interactions energy: -300.135 where: short stacking energy: -134.741 Base-Backbone interact. energy: -2.880 local terms energy: -135.372062 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -427.726406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.726406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.726406 (E_RNA) where: Base-Base interactions energy: -291.870 where: short stacking energy: -132.013 Base-Backbone interact. energy: -0.013 local terms energy: -135.843295 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -417.440467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.440467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.440467 (E_RNA) where: Base-Base interactions energy: -276.599 where: short stacking energy: -129.766 Base-Backbone interact. energy: -0.096 local terms energy: -140.745830 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -274.299547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.299547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.299547 (E_RNA) where: Base-Base interactions energy: -166.369 where: short stacking energy: -100.310 Base-Backbone interact. energy: 0.836 local terms energy: -108.766159 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -327.513574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.513574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.513574 (E_RNA) where: Base-Base interactions energy: -204.545 where: short stacking energy: -102.277 Base-Backbone interact. energy: -1.686 local terms energy: -121.282640 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -200.513886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.513886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.513886 (E_RNA) where: Base-Base interactions energy: -122.547 where: short stacking energy: -62.005 Base-Backbone interact. energy: 1.124 local terms energy: -79.090622 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: 1.442 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: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -150.195861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.195861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.195861 (E_RNA) where: Base-Base interactions energy: -66.204 where: short stacking energy: -60.694 Base-Backbone interact. energy: -0.293 local terms energy: -83.699240 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -11.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -458.649381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.649381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.649381 (E_RNA) where: Base-Base interactions energy: -312.152 where: short stacking energy: -152.656 Base-Backbone interact. energy: -0.012 local terms energy: -146.485616 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -45.224 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: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -448.210328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.210328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.210328 (E_RNA) where: Base-Base interactions energy: -304.687 where: short stacking energy: -124.221 Base-Backbone interact. energy: -1.026 local terms energy: -142.497921 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -436.467308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.467308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.467308 (E_RNA) where: Base-Base interactions energy: -295.432 where: short stacking energy: -125.046 Base-Backbone interact. energy: -1.423 local terms energy: -139.611988 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -37.439 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: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -432.580405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.580405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.580405 (E_RNA) where: Base-Base interactions energy: -296.115 where: short stacking energy: -140.219 Base-Backbone interact. energy: -0.429 local terms energy: -136.036209 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -394.789901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.789901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.789901 (E_RNA) where: Base-Base interactions energy: -274.278 where: short stacking energy: -110.532 Base-Backbone interact. energy: -0.462 local terms energy: -120.050360 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -27.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -414.349035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.349035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.349035 (E_RNA) where: Base-Base interactions energy: -269.370 where: short stacking energy: -121.157 Base-Backbone interact. energy: -0.184 local terms energy: -144.795307 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -253.601381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.601381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.601381 (E_RNA) where: Base-Base interactions energy: -153.720 where: short stacking energy: -85.844 Base-Backbone interact. energy: 0.815 local terms energy: -100.696588 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -12.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -291.030790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.030790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.030790 (E_RNA) where: Base-Base interactions energy: -176.403 where: short stacking energy: -84.801 Base-Backbone interact. energy: -1.037 local terms energy: -113.590979 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -251.140475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.140475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.140475 (E_RNA) where: Base-Base interactions energy: -154.778 where: short stacking energy: -85.268 Base-Backbone interact. energy: 0.515 local terms energy: -96.876751 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -20.557 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: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -131.524134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.524134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.524134 (E_RNA) where: Base-Base interactions energy: -36.746 where: short stacking energy: -34.898 Base-Backbone interact. energy: -1.160 local terms energy: -93.617889 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -1.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -467.551554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.551554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.551554 (E_RNA) where: Base-Base interactions energy: -308.482 where: short stacking energy: -149.986 Base-Backbone interact. energy: -0.012 local terms energy: -159.057227 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -23.088 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: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -452.919492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.919492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.919492 (E_RNA) where: Base-Base interactions energy: -311.801 where: short stacking energy: -134.401 Base-Backbone interact. energy: -0.472 local terms energy: -140.646903 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -15.088 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: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -444.981723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.981723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.981723 (E_RNA) where: Base-Base interactions energy: -301.593 where: short stacking energy: -136.074 Base-Backbone interact. energy: -0.362 local terms energy: -143.027001 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -426.935353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.935353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.935353 (E_RNA) where: Base-Base interactions energy: -300.083 where: short stacking energy: -128.841 Base-Backbone interact. energy: -0.911 local terms energy: -125.940956 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -31.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -431.073967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.073967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.073967 (E_RNA) where: Base-Base interactions energy: -293.702 where: short stacking energy: -134.218 Base-Backbone interact. energy: -0.051 local terms energy: -137.320675 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -41.296 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: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -391.173297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.173297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.173297 (E_RNA) where: Base-Base interactions energy: -281.983 where: short stacking energy: -111.695 Base-Backbone interact. energy: 3.405 local terms energy: -112.594998 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -25.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -310.849100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.849100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.849100 (E_RNA) where: Base-Base interactions energy: -206.887 where: short stacking energy: -95.883 Base-Backbone interact. energy: -0.318 local terms energy: -103.644167 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -13.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -226.510250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.510250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.510250 (E_RNA) where: Base-Base interactions energy: -128.916 where: short stacking energy: -73.211 Base-Backbone interact. energy: -1.341 local terms energy: -96.253012 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -13.538 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: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -237.050902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.050902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.050902 (E_RNA) where: Base-Base interactions energy: -134.734 where: short stacking energy: -73.822 Base-Backbone interact. energy: -0.354 local terms energy: -101.963433 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -10.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -128.547087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.547087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.547087 (E_RNA) where: Base-Base interactions energy: -41.353 where: short stacking energy: -35.280 Base-Backbone interact. energy: -1.219 local terms energy: -85.975924 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: 6.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -470.849635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.849635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.849635 (E_RNA) where: Base-Base interactions energy: -315.869 where: short stacking energy: -154.468 Base-Backbone interact. energy: -0.584 local terms energy: -154.396816 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -452.286291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.286291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.286291 (E_RNA) where: Base-Base interactions energy: -309.655 where: short stacking energy: -143.508 Base-Backbone interact. energy: -0.102 local terms energy: -142.529489 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -451.134018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.134018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.134018 (E_RNA) where: Base-Base interactions energy: -311.580 where: short stacking energy: -131.599 Base-Backbone interact. energy: -0.374 local terms energy: -139.179943 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -442.889847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.889847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.889847 (E_RNA) where: Base-Base interactions energy: -302.426 where: short stacking energy: -133.777 Base-Backbone interact. energy: -0.766 local terms energy: -139.698255 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -425.867963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.867963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.867963 (E_RNA) where: Base-Base interactions energy: -288.987 where: short stacking energy: -117.192 Base-Backbone interact. energy: 0.028 local terms energy: -136.908962 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -32.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -363.845609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.845609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.845609 (E_RNA) where: Base-Base interactions energy: -253.865 where: short stacking energy: -93.235 Base-Backbone interact. energy: -0.534 local terms energy: -109.446408 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -293.551101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.551101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.551101 (E_RNA) where: Base-Base interactions energy: -185.649 where: short stacking energy: -90.850 Base-Backbone interact. energy: -0.637 local terms energy: -107.265753 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -18.087 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: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -224.572469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.572469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.572469 (E_RNA) where: Base-Base interactions energy: -121.865 where: short stacking energy: -72.165 Base-Backbone interact. energy: -0.542 local terms energy: -102.165604 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -17.101 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: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -208.234252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.234252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.234252 (E_RNA) where: Base-Base interactions energy: -108.841 where: short stacking energy: -64.017 Base-Backbone interact. energy: -0.476 local terms energy: -98.917333 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -15.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -144.144090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.144090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.144090 (E_RNA) where: Base-Base interactions energy: -59.952 where: short stacking energy: -34.562 Base-Backbone interact. energy: 1.169 local terms energy: -85.361131 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: 0.402 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: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -464.867085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.867085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.867085 (E_RNA) where: Base-Base interactions energy: -306.951 where: short stacking energy: -146.901 Base-Backbone interact. energy: -0.084 local terms energy: -157.831394 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -45.495 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: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -449.266208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.266208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.266208 (E_RNA) where: Base-Base interactions energy: -309.648 where: short stacking energy: -134.558 Base-Backbone interact. energy: 0.440 local terms energy: -140.058617 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -452.109978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.109978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.109978 (E_RNA) where: Base-Base interactions energy: -302.572 where: short stacking energy: -135.878 Base-Backbone interact. energy: -0.994 local terms energy: -148.543138 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -423.038761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.038761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.038761 (E_RNA) where: Base-Base interactions energy: -279.776 where: short stacking energy: -118.499 Base-Backbone interact. energy: -0.348 local terms energy: -142.914803 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -381.752019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.752019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.752019 (E_RNA) where: Base-Base interactions energy: -254.036 where: short stacking energy: -106.523 Base-Backbone interact. energy: -1.235 local terms energy: -126.480599 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -399.123033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.123033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.123033 (E_RNA) where: Base-Base interactions energy: -266.034 where: short stacking energy: -121.546 Base-Backbone interact. energy: 2.922 local terms energy: -136.011464 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -257.505674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.505674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.505674 (E_RNA) where: Base-Base interactions energy: -145.641 where: short stacking energy: -87.866 Base-Backbone interact. energy: -0.427 local terms energy: -111.437183 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -19.813 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: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -272.134139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.134139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.134139 (E_RNA) where: Base-Base interactions energy: -173.749 where: short stacking energy: -90.281 Base-Backbone interact. energy: -0.427 local terms energy: -97.958280 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -14.238 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: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -143.562707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.562707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.562707 (E_RNA) where: Base-Base interactions energy: -59.819 where: short stacking energy: -58.445 Base-Backbone interact. energy: -0.184 local terms energy: -83.559263 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -13.240 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -12.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -199.461960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.461960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.461960 (E_RNA) where: Base-Base interactions energy: -120.191 where: short stacking energy: -68.249 Base-Backbone interact. energy: -0.412 local terms energy: -78.858746 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -5.655 tors. eta vs tors. theta energy: -10.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -465.165146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.165146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.165146 (E_RNA) where: Base-Base interactions energy: -313.559 where: short stacking energy: -150.245 Base-Backbone interact. energy: -0.875 local terms energy: -150.731124 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -48.919 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: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -451.969449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.969449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.969449 (E_RNA) where: Base-Base interactions energy: -305.269 where: short stacking energy: -141.483 Base-Backbone interact. energy: -0.213 local terms energy: -146.487556 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -441.681680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.681680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.681680 (E_RNA) where: Base-Base interactions energy: -303.848 where: short stacking energy: -139.227 Base-Backbone interact. energy: -0.076 local terms energy: -137.757847 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -18.702 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: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -437.173840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.173840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.173840 (E_RNA) where: Base-Base interactions energy: -290.999 where: short stacking energy: -138.165 Base-Backbone interact. energy: -0.098 local terms energy: -146.076820 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -41.601 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: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -368.009128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.009128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.009128 (E_RNA) where: Base-Base interactions energy: -263.603 where: short stacking energy: -100.659 Base-Backbone interact. energy: -0.562 local terms energy: -103.843508 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -21.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -389.765136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.765136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.765136 (E_RNA) where: Base-Base interactions energy: -268.190 where: short stacking energy: -121.544 Base-Backbone interact. energy: -0.016 local terms energy: -121.559215 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -31.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -232.577990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.577990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.577990 (E_RNA) where: Base-Base interactions energy: -133.331 where: short stacking energy: -83.406 Base-Backbone interact. energy: -0.542 local terms energy: -98.705514 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -16.660 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: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -258.310404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.310404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.310404 (E_RNA) where: Base-Base interactions energy: -153.356 where: short stacking energy: -80.211 Base-Backbone interact. energy: -0.474 local terms energy: -104.480248 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -13.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -159.343176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.343176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.343176 (E_RNA) where: Base-Base interactions energy: -72.858 where: short stacking energy: -44.902 Base-Backbone interact. energy: -0.331 local terms energy: -86.153970 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -5.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -204.270963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.270963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.270963 (E_RNA) where: Base-Base interactions energy: -115.558 where: short stacking energy: -60.837 Base-Backbone interact. energy: 1.331 local terms energy: -90.043979 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -22.484 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: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -470.501511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.501511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.501511 (E_RNA) where: Base-Base interactions energy: -326.795 where: short stacking energy: -138.893 Base-Backbone interact. energy: -1.221 local terms energy: -142.485476 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -450.908653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.908653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.908653 (E_RNA) where: Base-Base interactions energy: -300.866 where: short stacking energy: -144.539 Base-Backbone interact. energy: -0.723 local terms energy: -149.319715 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -41.986 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: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -437.865510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.865510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.865510 (E_RNA) where: Base-Base interactions energy: -291.167 where: short stacking energy: -125.074 Base-Backbone interact. energy: -0.101 local terms energy: -146.597495 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -24.241 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: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -431.096912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.096912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.096912 (E_RNA) where: Base-Base interactions energy: -288.126 where: short stacking energy: -142.005 Base-Backbone interact. energy: -0.184 local terms energy: -142.786940 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -409.047639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.047639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.047639 (E_RNA) where: Base-Base interactions energy: -281.719 where: short stacking energy: -125.941 Base-Backbone interact. energy: 1.559 local terms energy: -128.886950 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -399.660073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.660073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.660073 (E_RNA) where: Base-Base interactions energy: -272.361 where: short stacking energy: -126.606 Base-Backbone interact. energy: -0.321 local terms energy: -126.978175 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -28.219 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: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -257.843731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.843731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.843731 (E_RNA) where: Base-Base interactions energy: -159.730 where: short stacking energy: -75.415 Base-Backbone interact. energy: -0.422 local terms energy: -97.692149 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -11.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -233.744829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.744829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.744829 (E_RNA) where: Base-Base interactions energy: -129.769 where: short stacking energy: -78.781 Base-Backbone interact. energy: -1.239 local terms energy: -102.737520 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -12.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -195.368171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.368171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.368171 (E_RNA) where: Base-Base interactions energy: -106.359 where: short stacking energy: -58.852 Base-Backbone interact. energy: 1.068 local terms energy: -90.077051 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -7.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -144.302672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.302672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.302672 (E_RNA) where: Base-Base interactions energy: -58.842 where: short stacking energy: -58.736 Base-Backbone interact. energy: 0.712 local terms energy: -86.172735 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -2.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -471.111232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.111232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.111232 (E_RNA) where: Base-Base interactions energy: -320.197 where: short stacking energy: -136.851 Base-Backbone interact. energy: -0.167 local terms energy: -150.747322 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -43.198 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: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -461.039790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.039790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.039790 (E_RNA) where: Base-Base interactions energy: -305.127 where: short stacking energy: -140.214 Base-Backbone interact. energy: -0.029 local terms energy: -155.883730 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -433.507508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.507508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.507508 (E_RNA) where: Base-Base interactions energy: -288.641 where: short stacking energy: -132.329 Base-Backbone interact. energy: -0.122 local terms energy: -144.744361 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -419.362546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.362546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.362546 (E_RNA) where: Base-Base interactions energy: -279.818 where: short stacking energy: -117.645 Base-Backbone interact. energy: -0.038 local terms energy: -139.506833 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -402.552051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.552051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.552051 (E_RNA) where: Base-Base interactions energy: -274.156 where: short stacking energy: -115.950 Base-Backbone interact. energy: -0.501 local terms energy: -127.895748 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -394.791592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.791592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.791592 (E_RNA) where: Base-Base interactions energy: -282.315 where: short stacking energy: -118.528 Base-Backbone interact. energy: 2.029 local terms energy: -114.506001 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -23.888 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: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -243.056811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.056811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.056811 (E_RNA) where: Base-Base interactions energy: -156.922 where: short stacking energy: -72.359 Base-Backbone interact. energy: 1.685 local terms energy: -87.819921 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -0.911 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: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -214.152890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.152890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.152890 (E_RNA) where: Base-Base interactions energy: -121.156 where: short stacking energy: -74.237 Base-Backbone interact. energy: 0.436 local terms energy: -93.432758 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -12.721 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: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -228.335547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.335547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.335547 (E_RNA) where: Base-Base interactions energy: -135.322 where: short stacking energy: -83.371 Base-Backbone interact. energy: -0.078 local terms energy: -92.935736 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -16.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -123.654119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.654119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.654119 (E_RNA) where: Base-Base interactions energy: -32.592 where: short stacking energy: -31.123 Base-Backbone interact. energy: -1.503 local terms energy: -89.558612 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -474.324672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.324672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.324672 (E_RNA) where: Base-Base interactions energy: -328.498 where: short stacking energy: -151.994 Base-Backbone interact. energy: 0.350 local terms energy: -146.177475 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -468.963966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.963966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.963966 (E_RNA) where: Base-Base interactions energy: -311.617 where: short stacking energy: -143.329 Base-Backbone interact. energy: -0.008 local terms energy: -157.338244 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -419.653931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.653931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.653931 (E_RNA) where: Base-Base interactions energy: -287.219 where: short stacking energy: -120.961 Base-Backbone interact. energy: -1.794 local terms energy: -130.640500 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -34.630 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: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -423.249034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.249034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.249034 (E_RNA) where: Base-Base interactions energy: -274.966 where: short stacking energy: -118.584 Base-Backbone interact. energy: -0.320 local terms energy: -147.962853 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -34.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -426.984345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.984345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.984345 (E_RNA) where: Base-Base interactions energy: -298.030 where: short stacking energy: -116.156 Base-Backbone interact. energy: 0.231 local terms energy: -129.185025 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -31.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -404.868656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.868656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.868656 (E_RNA) where: Base-Base interactions energy: -272.108 where: short stacking energy: -114.378 Base-Backbone interact. energy: -0.297 local terms energy: -132.463661 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -231.469169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.469169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.469169 (E_RNA) where: Base-Base interactions energy: -131.389 where: short stacking energy: -80.692 Base-Backbone interact. energy: -0.436 local terms energy: -99.644927 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -16.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -248.787098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.787098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.787098 (E_RNA) where: Base-Base interactions energy: -156.330 where: short stacking energy: -68.687 Base-Backbone interact. energy: 1.188 local terms energy: -93.644645 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -12.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -214.707071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.707071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.707071 (E_RNA) where: Base-Base interactions energy: -126.777 where: short stacking energy: -61.515 Base-Backbone interact. energy: -0.278 local terms energy: -87.651889 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -4.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -132.619342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.619342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.619342 (E_RNA) where: Base-Base interactions energy: -43.761 where: short stacking energy: -42.673 Base-Backbone interact. energy: -0.495 local terms energy: -88.363214 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -0.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -461.907076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.907076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.907076 (E_RNA) where: Base-Base interactions energy: -306.177 where: short stacking energy: -133.109 Base-Backbone interact. energy: -0.175 local terms energy: -155.554660 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -44.429 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: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -443.494398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.494398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.494398 (E_RNA) where: Base-Base interactions energy: -293.228 where: short stacking energy: -130.292 Base-Backbone interact. energy: 0.083 local terms energy: -150.349971 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -39.938 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: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -435.064395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.064395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.064395 (E_RNA) where: Base-Base interactions energy: -293.847 where: short stacking energy: -139.342 Base-Backbone interact. energy: -0.146 local terms energy: -141.070836 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -43.409 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: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -434.441345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.441345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.441345 (E_RNA) where: Base-Base interactions energy: -291.428 where: short stacking energy: -137.563 Base-Backbone interact. energy: -0.190 local terms energy: -142.824001 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -410.639660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.639660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.639660 (E_RNA) where: Base-Base interactions energy: -287.674 where: short stacking energy: -112.771 Base-Backbone interact. energy: -0.616 local terms energy: -122.350417 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -24.944 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: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -406.293231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.293231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.293231 (E_RNA) where: Base-Base interactions energy: -278.351 where: short stacking energy: -123.150 Base-Backbone interact. energy: 0.188 local terms energy: -128.130884 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -275.360898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.360898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.360898 (E_RNA) where: Base-Base interactions energy: -165.611 where: short stacking energy: -92.695 Base-Backbone interact. energy: 1.226 local terms energy: -110.975273 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -15.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -255.634393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.634393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.634393 (E_RNA) where: Base-Base interactions energy: -151.815 where: short stacking energy: -79.761 Base-Backbone interact. energy: -0.337 local terms energy: -103.482672 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -19.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -217.378440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.378440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.378440 (E_RNA) where: Base-Base interactions energy: -124.338 where: short stacking energy: -68.527 Base-Backbone interact. energy: -0.129 local terms energy: -92.911465 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -11.785 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: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -158.020817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.020817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.020817 (E_RNA) where: Base-Base interactions energy: -86.643 where: short stacking energy: -41.154 Base-Backbone interact. energy: 0.882 local terms energy: -72.259290 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -8.987 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: 0.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -469.089908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.089908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.089908 (E_RNA) where: Base-Base interactions energy: -320.206 where: short stacking energy: -138.864 Base-Backbone interact. energy: -0.488 local terms energy: -148.396354 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -457.181367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.181367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.181367 (E_RNA) where: Base-Base interactions energy: -306.118 where: short stacking energy: -137.016 Base-Backbone interact. energy: -1.236 local terms energy: -149.827555 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -437.899332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.899332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.899332 (E_RNA) where: Base-Base interactions energy: -294.179 where: short stacking energy: -138.787 Base-Backbone interact. energy: -0.296 local terms energy: -143.424313 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -429.387047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.387047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.387047 (E_RNA) where: Base-Base interactions energy: -291.554 where: short stacking energy: -137.917 Base-Backbone interact. energy: -0.627 local terms energy: -137.205977 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -429.157686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.157686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.157686 (E_RNA) where: Base-Base interactions energy: -291.221 where: short stacking energy: -131.497 Base-Backbone interact. energy: -0.316 local terms energy: -137.620368 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -383.432768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.432768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.432768 (E_RNA) where: Base-Base interactions energy: -262.948 where: short stacking energy: -101.562 Base-Backbone interact. energy: -0.626 local terms energy: -119.857812 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -286.056340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.056340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.056340 (E_RNA) where: Base-Base interactions energy: -181.215 where: short stacking energy: -82.660 Base-Backbone interact. energy: -0.181 local terms energy: -104.659772 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -232.222677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.222677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.222677 (E_RNA) where: Base-Base interactions energy: -142.034 where: short stacking energy: -67.558 Base-Backbone interact. energy: -1.270 local terms energy: -88.918745 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -12.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -236.024911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.024911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.024911 (E_RNA) where: Base-Base interactions energy: -140.385 where: short stacking energy: -63.128 Base-Backbone interact. energy: 1.558 local terms energy: -97.197274 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -14.591 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: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -183.545446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.545446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.545446 (E_RNA) where: Base-Base interactions energy: -105.988 where: short stacking energy: -50.321 Base-Backbone interact. energy: -0.821 local terms energy: -76.735659 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -3.300 tors. eta vs tors. theta energy: 3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -471.369915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.369915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.369915 (E_RNA) where: Base-Base interactions energy: -323.210 where: short stacking energy: -135.626 Base-Backbone interact. energy: 0.195 local terms energy: -148.355034 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -450.750339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.750339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.750339 (E_RNA) where: Base-Base interactions energy: -305.804 where: short stacking energy: -134.740 Base-Backbone interact. energy: -0.007 local terms energy: -144.938471 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -438.678241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.678241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.678241 (E_RNA) where: Base-Base interactions energy: -296.540 where: short stacking energy: -135.346 Base-Backbone interact. energy: -0.116 local terms energy: -142.021437 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -439.013659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.013659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.013659 (E_RNA) where: Base-Base interactions energy: -305.340 where: short stacking energy: -136.583 Base-Backbone interact. energy: -0.161 local terms energy: -133.512519 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -43.228 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: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -413.270542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.270542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.270542 (E_RNA) where: Base-Base interactions energy: -272.125 where: short stacking energy: -115.000 Base-Backbone interact. energy: -0.294 local terms energy: -140.851222 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -379.322519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.322519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.322519 (E_RNA) where: Base-Base interactions energy: -266.830 where: short stacking energy: -105.134 Base-Backbone interact. energy: -0.381 local terms energy: -112.111512 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -18.652 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: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -273.777680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.777680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.777680 (E_RNA) where: Base-Base interactions energy: -177.693 where: short stacking energy: -83.706 Base-Backbone interact. energy: -1.409 local terms energy: -94.676139 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -14.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -230.651691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.651691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.651691 (E_RNA) where: Base-Base interactions energy: -123.864 where: short stacking energy: -67.858 Base-Backbone interact. energy: -0.214 local terms energy: -106.574004 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -16.693 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: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -230.455542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.455542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.455542 (E_RNA) where: Base-Base interactions energy: -122.275 where: short stacking energy: -68.908 Base-Backbone interact. energy: -0.168 local terms energy: -108.012802 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -12.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -127.840424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.840424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.840424 (E_RNA) where: Base-Base interactions energy: -50.936 where: short stacking energy: -43.704 Base-Backbone interact. energy: -0.115 local terms energy: -76.789413 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: 5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -462.390052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.390052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.390052 (E_RNA) where: Base-Base interactions energy: -310.464 where: short stacking energy: -141.416 Base-Backbone interact. energy: -0.331 local terms energy: -151.595252 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -44.832 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: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -459.254727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.254727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.254727 (E_RNA) where: Base-Base interactions energy: -319.380 where: short stacking energy: -136.700 Base-Backbone interact. energy: -0.340 local terms energy: -139.535272 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -448.738358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.738358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.738358 (E_RNA) where: Base-Base interactions energy: -313.099 where: short stacking energy: -145.011 Base-Backbone interact. energy: 0.931 local terms energy: -136.569667 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -42.897 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: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -412.728624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.728624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.728624 (E_RNA) where: Base-Base interactions energy: -280.868 where: short stacking energy: -124.357 Base-Backbone interact. energy: -0.064 local terms energy: -131.796442 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -417.492261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.492261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.492261 (E_RNA) where: Base-Base interactions energy: -289.980 where: short stacking energy: -132.499 Base-Backbone interact. energy: 0.102 local terms energy: -127.614140 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -420.157334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.157334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.157334 (E_RNA) where: Base-Base interactions energy: -300.819 where: short stacking energy: -128.645 Base-Backbone interact. energy: -1.038 local terms energy: -118.300838 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -238.966945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.966945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.966945 (E_RNA) where: Base-Base interactions energy: -142.091 where: short stacking energy: -82.905 Base-Backbone interact. energy: -0.248 local terms energy: -96.627818 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -6.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -230.398572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.398572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.398572 (E_RNA) where: Base-Base interactions energy: -135.005 where: short stacking energy: -84.001 Base-Backbone interact. energy: -1.079 local terms energy: -94.314682 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -16.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -255.043094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.043094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.043094 (E_RNA) where: Base-Base interactions energy: -151.311 where: short stacking energy: -90.662 Base-Backbone interact. energy: -0.317 local terms energy: -103.414409 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -6.332 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: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -152.972178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.972178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.972178 (E_RNA) where: Base-Base interactions energy: -65.054 where: short stacking energy: -39.809 Base-Backbone interact. energy: 0.671 local terms energy: -88.588874 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -2.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -460.635532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.635532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.635532 (E_RNA) where: Base-Base interactions energy: -313.893 where: short stacking energy: -144.468 Base-Backbone interact. energy: -0.363 local terms energy: -146.380296 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -440.073104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.073104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.073104 (E_RNA) where: Base-Base interactions energy: -299.551 where: short stacking energy: -140.139 Base-Backbone interact. energy: -0.593 local terms energy: -139.929446 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -43.291 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: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -452.936707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.936707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.936707 (E_RNA) where: Base-Base interactions energy: -312.439 where: short stacking energy: -135.686 Base-Backbone interact. energy: -0.392 local terms energy: -140.105685 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -415.178651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.178651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.178651 (E_RNA) where: Base-Base interactions energy: -277.360 where: short stacking energy: -123.748 Base-Backbone interact. energy: -0.137 local terms energy: -137.682219 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -35.927 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: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -423.118579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.118579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.118579 (E_RNA) where: Base-Base interactions energy: -288.181 where: short stacking energy: -122.565 Base-Backbone interact. energy: -0.188 local terms energy: -134.749427 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -414.781024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.781024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.781024 (E_RNA) where: Base-Base interactions energy: -294.913 where: short stacking energy: -110.884 Base-Backbone interact. energy: -1.084 local terms energy: -118.783986 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -24.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -234.030535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.030535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.030535 (E_RNA) where: Base-Base interactions energy: -130.809 where: short stacking energy: -68.950 Base-Backbone interact. energy: -0.790 local terms energy: -102.431595 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -11.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -231.281689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.281689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.281689 (E_RNA) where: Base-Base interactions energy: -144.286 where: short stacking energy: -59.975 Base-Backbone interact. energy: -0.426 local terms energy: -86.569735 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -12.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -212.732402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.732402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.732402 (E_RNA) where: Base-Base interactions energy: -117.745 where: short stacking energy: -64.583 Base-Backbone interact. energy: -0.292 local terms energy: -94.694641 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -9.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -128.402421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.402421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.402421 (E_RNA) where: Base-Base interactions energy: -50.156 where: short stacking energy: -35.433 Base-Backbone interact. energy: 0.212 local terms energy: -78.457608 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: 5.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -461.356444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.356444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.356444 (E_RNA) where: Base-Base interactions energy: -305.037 where: short stacking energy: -147.589 Base-Backbone interact. energy: 0.838 local terms energy: -157.157017 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -44.403 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: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -459.848079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.848079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.848079 (E_RNA) where: Base-Base interactions energy: -315.719 where: short stacking energy: -138.586 Base-Backbone interact. energy: -0.127 local terms energy: -144.001573 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -469.776599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.776599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.776599 (E_RNA) where: Base-Base interactions energy: -325.611 where: short stacking energy: -144.570 Base-Backbone interact. energy: -0.865 local terms energy: -143.300261 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -40.714 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: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -424.116197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.116197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.116197 (E_RNA) where: Base-Base interactions energy: -282.748 where: short stacking energy: -124.049 Base-Backbone interact. energy: -1.153 local terms energy: -140.215264 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -431.318931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.318931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.318931 (E_RNA) where: Base-Base interactions energy: -291.797 where: short stacking energy: -128.679 Base-Backbone interact. energy: -0.146 local terms energy: -139.376746 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -409.294921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.294921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.294921 (E_RNA) where: Base-Base interactions energy: -301.049 where: short stacking energy: -108.053 Base-Backbone interact. energy: -1.034 local terms energy: -107.211897 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -245.596395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.596395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.596395 (E_RNA) where: Base-Base interactions energy: -130.921 where: short stacking energy: -68.572 Base-Backbone interact. energy: -0.494 local terms energy: -114.181035 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -13.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -235.558683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.558683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.558683 (E_RNA) where: Base-Base interactions energy: -141.289 where: short stacking energy: -67.802 Base-Backbone interact. energy: -0.538 local terms energy: -93.731713 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -9.418 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: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -224.176500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.176500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.176500 (E_RNA) where: Base-Base interactions energy: -134.603 where: short stacking energy: -72.511 Base-Backbone interact. energy: -0.400 local terms energy: -89.173527 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -11.052 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -16.502 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: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -125.951998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.951998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.951998 (E_RNA) where: Base-Base interactions energy: -48.211 where: short stacking energy: -32.359 Base-Backbone interact. energy: -1.065 local terms energy: -76.675611 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: 4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -466.714665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.714665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.714665 (E_RNA) where: Base-Base interactions energy: -301.914 where: short stacking energy: -145.162 Base-Backbone interact. energy: -0.009 local terms energy: -164.791951 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -460.821650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.821650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.821650 (E_RNA) where: Base-Base interactions energy: -314.863 where: short stacking energy: -142.036 Base-Backbone interact. energy: -0.013 local terms energy: -145.946105 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -452.654562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.654562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.654562 (E_RNA) where: Base-Base interactions energy: -304.527 where: short stacking energy: -146.886 Base-Backbone interact. energy: -0.003 local terms energy: -148.124936 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -46.782 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: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -437.218599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.218599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.218599 (E_RNA) where: Base-Base interactions energy: -294.348 where: short stacking energy: -126.879 Base-Backbone interact. energy: -0.447 local terms energy: -142.423007 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -41.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -416.005747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.005747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.005747 (E_RNA) where: Base-Base interactions energy: -279.714 where: short stacking energy: -120.760 Base-Backbone interact. energy: -0.037 local terms energy: -136.255188 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -429.421346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.421346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.421346 (E_RNA) where: Base-Base interactions energy: -298.774 where: short stacking energy: -110.654 Base-Backbone interact. energy: 0.445 local terms energy: -131.092175 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -236.687398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.687398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.687398 (E_RNA) where: Base-Base interactions energy: -140.346 where: short stacking energy: -61.454 Base-Backbone interact. energy: 1.832 local terms energy: -98.172886 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -7.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -236.632211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.632211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.632211 (E_RNA) where: Base-Base interactions energy: -137.018 where: short stacking energy: -68.499 Base-Backbone interact. energy: 0.581 local terms energy: -100.194663 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -6.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -223.787414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.787414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.787414 (E_RNA) where: Base-Base interactions energy: -132.613 where: short stacking energy: -72.791 Base-Backbone interact. energy: 0.076 local terms energy: -91.250889 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -10.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -130.729887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.729887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.729887 (E_RNA) where: Base-Base interactions energy: -45.558 where: short stacking energy: -39.426 Base-Backbone interact. energy: -1.155 local terms energy: -84.016284 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: 2.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -470.006418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.006418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.006418 (E_RNA) where: Base-Base interactions energy: -319.497 where: short stacking energy: -136.352 Base-Backbone interact. energy: -0.312 local terms energy: -150.197389 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -42.871 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: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -459.482757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.482757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.482757 (E_RNA) where: Base-Base interactions energy: -304.273 where: short stacking energy: -139.637 Base-Backbone interact. energy: -0.243 local terms energy: -154.966789 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -46.153 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: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -445.235253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.235253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.235253 (E_RNA) where: Base-Base interactions energy: -303.397 where: short stacking energy: -147.376 Base-Backbone interact. energy: -0.043 local terms energy: -141.795652 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -424.232875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.232875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.232875 (E_RNA) where: Base-Base interactions energy: -285.423 where: short stacking energy: -136.959 Base-Backbone interact. energy: -0.192 local terms energy: -138.617869 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -37.258 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: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -401.911545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.911545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.911545 (E_RNA) where: Base-Base interactions energy: -279.645 where: short stacking energy: -116.134 Base-Backbone interact. energy: 1.356 local terms energy: -123.622785 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -23.662 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: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -385.598874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.598874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.598874 (E_RNA) where: Base-Base interactions energy: -259.233 where: short stacking energy: -108.376 Base-Backbone interact. energy: -0.778 local terms energy: -125.587771 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -29.206 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: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -246.634292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.634292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.634292 (E_RNA) where: Base-Base interactions energy: -147.339 where: short stacking energy: -91.943 Base-Backbone interact. energy: -0.150 local terms energy: -99.145161 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -16.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -263.149688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.149688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.149688 (E_RNA) where: Base-Base interactions energy: -157.804 where: short stacking energy: -86.197 Base-Backbone interact. energy: -0.858 local terms energy: -104.487748 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -17.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -227.617287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.617287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.617287 (E_RNA) where: Base-Base interactions energy: -136.108 where: short stacking energy: -81.683 Base-Backbone interact. energy: -0.487 local terms energy: -91.022627 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -13.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -136.906230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.906230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.906230 (E_RNA) where: Base-Base interactions energy: -55.179 where: short stacking energy: -31.341 Base-Backbone interact. energy: 1.465 local terms energy: -83.191433 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -7.564 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: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -481.065434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.065434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.065434 (E_RNA) where: Base-Base interactions energy: -317.761 where: short stacking energy: -144.464 Base-Backbone interact. energy: -1.350 local terms energy: -161.953921 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -455.391715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.391715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.391715 (E_RNA) where: Base-Base interactions energy: -303.246 where: short stacking energy: -150.828 Base-Backbone interact. energy: -0.023 local terms energy: -152.122637 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -439.259626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.259626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.259626 (E_RNA) where: Base-Base interactions energy: -300.035 where: short stacking energy: -138.311 Base-Backbone interact. energy: -0.012 local terms energy: -139.212740 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -433.969536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.969536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.969536 (E_RNA) where: Base-Base interactions energy: -297.879 where: short stacking energy: -135.070 Base-Backbone interact. energy: -0.323 local terms energy: -135.767682 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -39.435 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: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -432.457861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.457861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.457861 (E_RNA) where: Base-Base interactions energy: -305.450 where: short stacking energy: -128.406 Base-Backbone interact. energy: -0.640 local terms energy: -126.367688 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -29.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -376.430388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.430388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.430388 (E_RNA) where: Base-Base interactions energy: -252.009 where: short stacking energy: -99.623 Base-Backbone interact. energy: 0.440 local terms energy: -124.862166 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -263.590067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.590067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.590067 (E_RNA) where: Base-Base interactions energy: -158.985 where: short stacking energy: -95.397 Base-Backbone interact. energy: -0.139 local terms energy: -104.466295 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -18.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -239.377115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.377115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.377115 (E_RNA) where: Base-Base interactions energy: -150.167 where: short stacking energy: -71.471 Base-Backbone interact. energy: -0.933 local terms energy: -88.276381 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -8.256 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: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -240.005829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.005829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.005829 (E_RNA) where: Base-Base interactions energy: -145.676 where: short stacking energy: -88.769 Base-Backbone interact. energy: -0.320 local terms energy: -94.010723 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -13.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -135.210993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.210993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.210993 (E_RNA) where: Base-Base interactions energy: -42.098 where: short stacking energy: -38.325 Base-Backbone interact. energy: 0.072 local terms energy: -93.185463 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: 0.481 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: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -461.622446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.622446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.622446 (E_RNA) where: Base-Base interactions energy: -308.398 where: short stacking energy: -144.488 Base-Backbone interact. energy: -0.314 local terms energy: -152.909868 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -458.817939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.817939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.817939 (E_RNA) where: Base-Base interactions energy: -312.702 where: short stacking energy: -138.869 Base-Backbone interact. energy: -0.727 local terms energy: -145.389406 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -447.590921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.590921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.590921 (E_RNA) where: Base-Base interactions energy: -301.760 where: short stacking energy: -132.399 Base-Backbone interact. energy: -0.067 local terms energy: -145.764238 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -35.310 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: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -442.816805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.816805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.816805 (E_RNA) where: Base-Base interactions energy: -303.099 where: short stacking energy: -142.752 Base-Backbone interact. energy: -0.006 local terms energy: -139.711376 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -42.178 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: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -436.614963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.614963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.614963 (E_RNA) where: Base-Base interactions energy: -306.851 where: short stacking energy: -129.281 Base-Backbone interact. energy: -0.285 local terms energy: -129.479392 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -384.453291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.453291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.453291 (E_RNA) where: Base-Base interactions energy: -267.451 where: short stacking energy: -119.873 Base-Backbone interact. energy: -0.234 local terms energy: -116.768610 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -306.097748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.097748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.097748 (E_RNA) where: Base-Base interactions energy: -188.413 where: short stacking energy: -76.946 Base-Backbone interact. energy: -0.340 local terms energy: -117.345071 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -14.094 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: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -229.060161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.060161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.060161 (E_RNA) where: Base-Base interactions energy: -132.947 where: short stacking energy: -80.510 Base-Backbone interact. energy: -0.476 local terms energy: -95.637457 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -13.558 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: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -172.069355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.069355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.069355 (E_RNA) where: Base-Base interactions energy: -81.745 where: short stacking energy: -58.216 Base-Backbone interact. energy: -0.067 local terms energy: -90.257332 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -5.302 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: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -188.477226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.477226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.477226 (E_RNA) where: Base-Base interactions energy: -101.921 where: short stacking energy: -53.748 Base-Backbone interact. energy: 0.351 local terms energy: -86.906657 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: 0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -469.468163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.468163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.468163 (E_RNA) where: Base-Base interactions energy: -320.816 where: short stacking energy: -152.693 Base-Backbone interact. energy: -0.015 local terms energy: -148.637761 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -47.497 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: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -467.269608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.269608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.269608 (E_RNA) where: Base-Base interactions energy: -307.161 where: short stacking energy: -136.417 Base-Backbone interact. energy: -0.417 local terms energy: -159.692463 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -453.007067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.007067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.007067 (E_RNA) where: Base-Base interactions energy: -306.194 where: short stacking energy: -140.985 Base-Backbone interact. energy: -0.256 local terms energy: -146.556839 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -445.581237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.581237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.581237 (E_RNA) where: Base-Base interactions energy: -315.974 where: short stacking energy: -125.754 Base-Backbone interact. energy: -0.258 local terms energy: -129.349704 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -422.499400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.499400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.499400 (E_RNA) where: Base-Base interactions energy: -291.551 where: short stacking energy: -126.026 Base-Backbone interact. energy: -0.294 local terms energy: -130.654609 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -375.488851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.488851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.488851 (E_RNA) where: Base-Base interactions energy: -253.696 where: short stacking energy: -119.819 Base-Backbone interact. energy: -0.947 local terms energy: -120.845647 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -33.737 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: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -301.892187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.892187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.892187 (E_RNA) where: Base-Base interactions energy: -198.128 where: short stacking energy: -78.374 Base-Backbone interact. energy: -0.364 local terms energy: -103.399770 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -17.341 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: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -226.405279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.405279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.405279 (E_RNA) where: Base-Base interactions energy: -128.338 where: short stacking energy: -70.331 Base-Backbone interact. energy: -0.352 local terms energy: -97.715140 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -11.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -150.333738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.333738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.333738 (E_RNA) where: Base-Base interactions energy: -63.614 where: short stacking energy: -54.283 Base-Backbone interact. energy: 0.530 local terms energy: -87.249969 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -8.440 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: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -221.202644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.202644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.202644 (E_RNA) where: Base-Base interactions energy: -119.746 where: short stacking energy: -62.600 Base-Backbone interact. energy: -0.546 local terms energy: -100.911078 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -8.686 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: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -474.546839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.546839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.546839 (E_RNA) where: Base-Base interactions energy: -326.769 where: short stacking energy: -137.261 Base-Backbone interact. energy: 0.599 local terms energy: -148.377049 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -456.625326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.625326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.625326 (E_RNA) where: Base-Base interactions energy: -303.639 where: short stacking energy: -144.202 Base-Backbone interact. energy: -0.298 local terms energy: -152.688478 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -457.689739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.689739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.689739 (E_RNA) where: Base-Base interactions energy: -321.978 where: short stacking energy: -134.266 Base-Backbone interact. energy: -0.788 local terms energy: -134.924105 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -443.992378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.992378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.992378 (E_RNA) where: Base-Base interactions energy: -297.907 where: short stacking energy: -133.482 Base-Backbone interact. energy: -0.170 local terms energy: -145.914500 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -22.815 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: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -413.886318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.886318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.886318 (E_RNA) where: Base-Base interactions energy: -281.467 where: short stacking energy: -126.047 Base-Backbone interact. energy: -0.029 local terms energy: -132.390435 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -392.513733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.513733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.513733 (E_RNA) where: Base-Base interactions energy: -267.743 where: short stacking energy: -116.348 Base-Backbone interact. energy: -0.600 local terms energy: -124.170942 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -32.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -299.791815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.791815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.791815 (E_RNA) where: Base-Base interactions energy: -183.868 where: short stacking energy: -92.656 Base-Backbone interact. energy: -0.280 local terms energy: -115.643191 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -22.593 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: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -236.459071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.459071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.459071 (E_RNA) where: Base-Base interactions energy: -135.245 where: short stacking energy: -72.250 Base-Backbone interact. energy: -0.981 local terms energy: -100.232473 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -13.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -238.548823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.548823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.548823 (E_RNA) where: Base-Base interactions energy: -139.831 where: short stacking energy: -71.682 Base-Backbone interact. energy: 0.825 local terms energy: -99.543292 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -11.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -137.348300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.348300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.348300 (E_RNA) where: Base-Base interactions energy: -50.516 where: short stacking energy: -39.135 Base-Backbone interact. energy: -0.514 local terms energy: -86.318172 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: 0.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -471.633086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.633086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.633086 (E_RNA) where: Base-Base interactions energy: -320.372 where: short stacking energy: -126.930 Base-Backbone interact. energy: -0.842 local terms energy: -150.418998 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -37.994 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: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -442.221604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.221604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.221604 (E_RNA) where: Base-Base interactions energy: -319.709 where: short stacking energy: -128.347 Base-Backbone interact. energy: 0.362 local terms energy: -122.874336 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -449.880536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.880536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.880536 (E_RNA) where: Base-Base interactions energy: -310.098 where: short stacking energy: -141.825 Base-Backbone interact. energy: -0.043 local terms energy: -139.739445 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -427.354053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.354053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.354053 (E_RNA) where: Base-Base interactions energy: -293.089 where: short stacking energy: -135.733 Base-Backbone interact. energy: -0.105 local terms energy: -134.160400 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -43.685 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: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -418.020733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.020733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.020733 (E_RNA) where: Base-Base interactions energy: -282.870 where: short stacking energy: -118.813 Base-Backbone interact. energy: -0.067 local terms energy: -135.084099 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -398.645388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.645388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.645388 (E_RNA) where: Base-Base interactions energy: -274.351 where: short stacking energy: -113.865 Base-Backbone interact. energy: -0.101 local terms energy: -124.193432 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -31.696 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: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -314.913069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.913069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.913069 (E_RNA) where: Base-Base interactions energy: -198.321 where: short stacking energy: -97.068 Base-Backbone interact. energy: -1.326 local terms energy: -115.265988 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -266.631296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.631296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.631296 (E_RNA) where: Base-Base interactions energy: -158.293 where: short stacking energy: -74.025 Base-Backbone interact. energy: -0.217 local terms energy: -108.120668 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -10.505 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: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -248.251576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.251576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.251576 (E_RNA) where: Base-Base interactions energy: -150.072 where: short stacking energy: -87.654 Base-Backbone interact. energy: -0.132 local terms energy: -98.047680 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -13.416 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: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -143.811123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.811123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.811123 (E_RNA) where: Base-Base interactions energy: -62.639 where: short stacking energy: -46.917 Base-Backbone interact. energy: 0.532 local terms energy: -81.704319 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -9.761 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: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -469.262841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.262841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.262841 (E_RNA) where: Base-Base interactions energy: -325.161 where: short stacking energy: -148.932 Base-Backbone interact. energy: -0.422 local terms energy: -143.679104 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -443.512842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.512842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.512842 (E_RNA) where: Base-Base interactions energy: -303.437 where: short stacking energy: -118.073 Base-Backbone interact. energy: -1.529 local terms energy: -138.546951 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -436.806997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.806997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.806997 (E_RNA) where: Base-Base interactions energy: -291.164 where: short stacking energy: -137.652 Base-Backbone interact. energy: -0.106 local terms energy: -145.537506 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -42.833 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: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -455.264748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.264748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.264748 (E_RNA) where: Base-Base interactions energy: -307.327 where: short stacking energy: -145.129 Base-Backbone interact. energy: -0.042 local terms energy: -147.896412 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -18.462 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: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -418.949696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.949696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.949696 (E_RNA) where: Base-Base interactions energy: -289.072 where: short stacking energy: -128.537 Base-Backbone interact. energy: -0.135 local terms energy: -129.742103 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -422.500922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.500922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.500922 (E_RNA) where: Base-Base interactions energy: -297.248 where: short stacking energy: -147.260 Base-Backbone interact. energy: -0.590 local terms energy: -124.663493 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -292.304004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.304004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.304004 (E_RNA) where: Base-Base interactions energy: -182.541 where: short stacking energy: -89.820 Base-Backbone interact. energy: -0.930 local terms energy: -108.833626 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -19.041 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: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -247.606746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.606746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.606746 (E_RNA) where: Base-Base interactions energy: -144.335 where: short stacking energy: -53.003 Base-Backbone interact. energy: 0.698 local terms energy: -103.969693 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -7.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -217.138674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.138674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.138674 (E_RNA) where: Base-Base interactions energy: -126.048 where: short stacking energy: -70.959 Base-Backbone interact. energy: -0.251 local terms energy: -90.839574 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -13.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -123.393736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.393736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.393736 (E_RNA) where: Base-Base interactions energy: -43.297 where: short stacking energy: -32.489 Base-Backbone interact. energy: -0.747 local terms energy: -79.349569 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: 7.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -476.823627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.823627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.823627 (E_RNA) where: Base-Base interactions energy: -330.607 where: short stacking energy: -146.284 Base-Backbone interact. energy: -0.668 local terms energy: -145.548319 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -458.955455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.955455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.955455 (E_RNA) where: Base-Base interactions energy: -327.911 where: short stacking energy: -128.579 Base-Backbone interact. energy: -1.458 local terms energy: -129.586875 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -433.421139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.421139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.421139 (E_RNA) where: Base-Base interactions energy: -302.440 where: short stacking energy: -125.579 Base-Backbone interact. energy: 1.082 local terms energy: -132.062912 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -421.867110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.867110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.867110 (E_RNA) where: Base-Base interactions energy: -282.739 where: short stacking energy: -126.073 Base-Backbone interact. energy: -0.294 local terms energy: -138.833542 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -411.219379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.219379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.219379 (E_RNA) where: Base-Base interactions energy: -266.808 where: short stacking energy: -117.254 Base-Backbone interact. energy: 0.424 local terms energy: -144.835655 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -37.051 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: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -408.219910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.219910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.219910 (E_RNA) where: Base-Base interactions energy: -271.421 where: short stacking energy: -115.572 Base-Backbone interact. energy: -0.056 local terms energy: -136.742920 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -36.003 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: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -286.322842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.322842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.322842 (E_RNA) where: Base-Base interactions energy: -182.999 where: short stacking energy: -83.681 Base-Backbone interact. energy: -0.143 local terms energy: -103.181034 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -13.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -208.811385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.811385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.811385 (E_RNA) where: Base-Base interactions energy: -116.116 where: short stacking energy: -57.717 Base-Backbone interact. energy: -0.383 local terms energy: -92.312669 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -2.716 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: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -216.187192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.187192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.187192 (E_RNA) where: Base-Base interactions energy: -135.687 where: short stacking energy: -67.315 Base-Backbone interact. energy: -0.127 local terms energy: -80.372680 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -10.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -133.418767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.418767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.418767 (E_RNA) where: Base-Base interactions energy: -50.819 where: short stacking energy: -42.292 Base-Backbone interact. energy: -1.013 local terms energy: -81.587269 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: 3.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -455.281998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.281998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.281998 (E_RNA) where: Base-Base interactions energy: -317.707 where: short stacking energy: -125.073 Base-Backbone interact. energy: -0.463 local terms energy: -137.112702 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -463.752954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.752954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.752954 (E_RNA) where: Base-Base interactions energy: -316.377 where: short stacking energy: -129.455 Base-Backbone interact. energy: -0.370 local terms energy: -147.006316 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -43.290 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: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -450.093273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.093273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.093273 (E_RNA) where: Base-Base interactions energy: -307.907 where: short stacking energy: -139.930 Base-Backbone interact. energy: -0.279 local terms energy: -141.907456 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -447.469172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.469172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.469172 (E_RNA) where: Base-Base interactions energy: -293.092 where: short stacking energy: -136.208 Base-Backbone interact. energy: -0.528 local terms energy: -153.848549 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -417.616342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.616342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.616342 (E_RNA) where: Base-Base interactions energy: -284.730 where: short stacking energy: -126.075 Base-Backbone interact. energy: -0.297 local terms energy: -132.588808 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -388.163076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.163076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.163076 (E_RNA) where: Base-Base interactions energy: -259.803 where: short stacking energy: -113.171 Base-Backbone interact. energy: 0.716 local terms energy: -129.075936 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -209.971419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.971419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.971419 (E_RNA) where: Base-Base interactions energy: -124.057 where: short stacking energy: -74.261 Base-Backbone interact. energy: -0.053 local terms energy: -85.861475 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: -11.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -231.822490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.822490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.822490 (E_RNA) where: Base-Base interactions energy: -136.355 where: short stacking energy: -73.170 Base-Backbone interact. energy: -0.852 local terms energy: -94.615773 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -11.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -218.698571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.698571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.698571 (E_RNA) where: Base-Base interactions energy: -135.870 where: short stacking energy: -68.307 Base-Backbone interact. energy: -0.078 local terms energy: -82.750309 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -9.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -119.951516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.951516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.951516 (E_RNA) where: Base-Base interactions energy: -41.099 where: short stacking energy: -34.190 Base-Backbone interact. energy: -1.347 local terms energy: -77.505745 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: 6.936 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: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -469.903722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.903722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.903722 (E_RNA) where: Base-Base interactions energy: -333.489 where: short stacking energy: -132.463 Base-Backbone interact. energy: -0.734 local terms energy: -135.681058 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -30.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -453.914620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.914620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.914620 (E_RNA) where: Base-Base interactions energy: -303.544 where: short stacking energy: -139.381 Base-Backbone interact. energy: -0.002 local terms energy: -150.368675 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -453.638909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.638909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.638909 (E_RNA) where: Base-Base interactions energy: -309.807 where: short stacking energy: -130.618 Base-Backbone interact. energy: -0.115 local terms energy: -143.716794 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -40.256 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: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -433.450757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.450757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.450757 (E_RNA) where: Base-Base interactions energy: -280.434 where: short stacking energy: -133.213 Base-Backbone interact. energy: -0.008 local terms energy: -153.008552 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -42.587 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: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -430.456091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.456091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.456091 (E_RNA) where: Base-Base interactions energy: -282.246 where: short stacking energy: -132.381 Base-Backbone interact. energy: -0.527 local terms energy: -147.683262 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -391.533734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.533734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.533734 (E_RNA) where: Base-Base interactions energy: -267.033 where: short stacking energy: -109.026 Base-Backbone interact. energy: 3.101 local terms energy: -127.600926 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -193.349014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.349014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.349014 (E_RNA) where: Base-Base interactions energy: -89.874 where: short stacking energy: -52.798 Base-Backbone interact. energy: 3.255 local terms energy: -106.730246 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -6.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -238.852858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.852858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.852858 (E_RNA) where: Base-Base interactions energy: -140.260 where: short stacking energy: -79.438 Base-Backbone interact. energy: -0.334 local terms energy: -98.258551 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -15.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -202.755211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.755211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.755211 (E_RNA) where: Base-Base interactions energy: -117.478 where: short stacking energy: -50.357 Base-Backbone interact. energy: -0.209 local terms energy: -85.067984 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -2.940 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: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -147.220925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.220925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.220925 (E_RNA) where: Base-Base interactions energy: -65.741 where: short stacking energy: -38.829 Base-Backbone interact. energy: -0.528 local terms energy: -80.951339 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: 3.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -473.171088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.171088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.171088 (E_RNA) where: Base-Base interactions energy: -315.049 where: short stacking energy: -149.977 Base-Backbone interact. energy: 1.723 local terms energy: -159.844911 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -458.945905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.945905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.945905 (E_RNA) where: Base-Base interactions energy: -325.452 where: short stacking energy: -121.969 Base-Backbone interact. energy: -0.820 local terms energy: -132.674645 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -30.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -459.217051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.217051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.217051 (E_RNA) where: Base-Base interactions energy: -309.847 where: short stacking energy: -145.334 Base-Backbone interact. energy: -0.850 local terms energy: -148.519111 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -429.192809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.192809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.192809 (E_RNA) where: Base-Base interactions energy: -290.537 where: short stacking energy: -127.353 Base-Backbone interact. energy: -0.062 local terms energy: -138.593817 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -423.454737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.454737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.454737 (E_RNA) where: Base-Base interactions energy: -289.727 where: short stacking energy: -126.247 Base-Backbone interact. energy: -0.171 local terms energy: -133.556262 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -34.757 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: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -396.838260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.838260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.838260 (E_RNA) where: Base-Base interactions energy: -269.726 where: short stacking energy: -121.478 Base-Backbone interact. energy: -0.035 local terms energy: -127.077319 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -20.958 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: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -309.994936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.994936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.994936 (E_RNA) where: Base-Base interactions energy: -192.436 where: short stacking energy: -97.949 Base-Backbone interact. energy: 0.227 local terms energy: -117.786440 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -16.519 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: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -206.886945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.886945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.886945 (E_RNA) where: Base-Base interactions energy: -119.822 where: short stacking energy: -77.329 Base-Backbone interact. energy: -1.209 local terms energy: -85.856735 where: bonds (distance) C4'-P energy: -9.760 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -9.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -134.765059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.765059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.765059 (E_RNA) where: Base-Base interactions energy: -52.898 where: short stacking energy: -50.913 Base-Backbone interact. energy: -0.543 local terms energy: -81.325033 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -4.763 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -209.476517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.476517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.476517 (E_RNA) where: Base-Base interactions energy: -118.117 where: short stacking energy: -65.464 Base-Backbone interact. energy: -1.037 local terms energy: -90.322346 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -8.211 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: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -460.855131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.855131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.855131 (E_RNA) where: Base-Base interactions energy: -315.423 where: short stacking energy: -140.801 Base-Backbone interact. energy: 0.335 local terms energy: -145.766588 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -473.570616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.570616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.570616 (E_RNA) where: Base-Base interactions energy: -326.746 where: short stacking energy: -146.572 Base-Backbone interact. energy: -1.605 local terms energy: -145.219745 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -456.236902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.236902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.236902 (E_RNA) where: Base-Base interactions energy: -329.076 where: short stacking energy: -131.412 Base-Backbone interact. energy: -0.480 local terms energy: -126.680793 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -419.335802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.335802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.335802 (E_RNA) where: Base-Base interactions energy: -292.962 where: short stacking energy: -130.258 Base-Backbone interact. energy: -0.108 local terms energy: -126.265130 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -416.905869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.905869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.905869 (E_RNA) where: Base-Base interactions energy: -284.694 where: short stacking energy: -125.101 Base-Backbone interact. energy: -0.257 local terms energy: -131.955252 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -36.291 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: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -400.262323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.262323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.262323 (E_RNA) where: Base-Base interactions energy: -270.975 where: short stacking energy: -129.394 Base-Backbone interact. energy: -0.640 local terms energy: -128.647515 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -33.532 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: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -266.615603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.615603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.615603 (E_RNA) where: Base-Base interactions energy: -165.620 where: short stacking energy: -77.385 Base-Backbone interact. energy: -0.322 local terms energy: -100.673081 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -10.277 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: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -193.524533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.524533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.524533 (E_RNA) where: Base-Base interactions energy: -91.684 where: short stacking energy: -56.307 Base-Backbone interact. energy: 0.092 local terms energy: -101.932873 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -18.271 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: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -138.644843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.644843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.644843 (E_RNA) where: Base-Base interactions energy: -43.501 where: short stacking energy: -43.501 Base-Backbone interact. energy: -0.341 local terms energy: -94.802767 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -17.686 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: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -217.679716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.679716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.679716 (E_RNA) where: Base-Base interactions energy: -111.504 where: short stacking energy: -59.556 Base-Backbone interact. energy: -0.665 local terms energy: -105.510377 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -16.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -478.745711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.745711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.745711 (E_RNA) where: Base-Base interactions energy: -326.943 where: short stacking energy: -151.278 Base-Backbone interact. energy: -0.477 local terms energy: -151.325405 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -19.619 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: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -454.183838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.183838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.183838 (E_RNA) where: Base-Base interactions energy: -311.603 where: short stacking energy: -145.077 Base-Backbone interact. energy: 0.160 local terms energy: -142.741008 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -40.973 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: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -472.162421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.162421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.162421 (E_RNA) where: Base-Base interactions energy: -338.087 where: short stacking energy: -119.831 Base-Backbone interact. energy: 1.130 local terms energy: -135.205720 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -435.616829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.616829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.616829 (E_RNA) where: Base-Base interactions energy: -292.972 where: short stacking energy: -120.447 Base-Backbone interact. energy: -0.967 local terms energy: -141.678003 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -31.150 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: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -433.469023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.469023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.469023 (E_RNA) where: Base-Base interactions energy: -285.042 where: short stacking energy: -132.120 Base-Backbone interact. energy: -0.611 local terms energy: -147.815435 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -403.049646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.049646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.049646 (E_RNA) where: Base-Base interactions energy: -269.210 where: short stacking energy: -118.773 Base-Backbone interact. energy: -0.005 local terms energy: -133.834536 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -271.268311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.268311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.268311 (E_RNA) where: Base-Base interactions energy: -171.552 where: short stacking energy: -83.004 Base-Backbone interact. energy: 0.368 local terms energy: -100.084521 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -13.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -174.279363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.279363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.279363 (E_RNA) where: Base-Base interactions energy: -68.570 where: short stacking energy: -62.905 Base-Backbone interact. energy: -0.121 local terms energy: -105.589107 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -13.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -229.264024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.264024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.264024 (E_RNA) where: Base-Base interactions energy: -131.653 where: short stacking energy: -73.245 Base-Backbone interact. energy: 0.618 local terms energy: -98.228694 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -13.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -134.935013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.935013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.935013 (E_RNA) where: Base-Base interactions energy: -55.281 where: short stacking energy: -33.276 Base-Backbone interact. energy: 2.205 local terms energy: -81.858926 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: 1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -468.147608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.147608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.147608 (E_RNA) where: Base-Base interactions energy: -320.957 where: short stacking energy: -146.575 Base-Backbone interact. energy: -1.357 local terms energy: -145.833519 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -40.222 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: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -450.627069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.627069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.627069 (E_RNA) where: Base-Base interactions energy: -301.667 where: short stacking energy: -139.850 Base-Backbone interact. energy: -0.031 local terms energy: -148.929017 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -24.308 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: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -441.268775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.268775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.268775 (E_RNA) where: Base-Base interactions energy: -310.695 where: short stacking energy: -124.254 Base-Backbone interact. energy: 0.773 local terms energy: -131.347517 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -31.493 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: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -427.137453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.137453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.137453 (E_RNA) where: Base-Base interactions energy: -297.335 where: short stacking energy: -130.564 Base-Backbone interact. energy: -0.838 local terms energy: -128.964691 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -33.463 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: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -411.234556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.234556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.234556 (E_RNA) where: Base-Base interactions energy: -277.788 where: short stacking energy: -124.137 Base-Backbone interact. energy: -0.125 local terms energy: -133.321425 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -412.578313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.578313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.578313 (E_RNA) where: Base-Base interactions energy: -280.682 where: short stacking energy: -117.393 Base-Backbone interact. energy: -0.111 local terms energy: -131.785692 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -235.269729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.269729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.269729 (E_RNA) where: Base-Base interactions energy: -144.131 where: short stacking energy: -67.815 Base-Backbone interact. energy: 1.683 local terms energy: -92.821473 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -11.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -241.011043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.011043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.011043 (E_RNA) where: Base-Base interactions energy: -156.463 where: short stacking energy: -70.926 Base-Backbone interact. energy: 0.236 local terms energy: -84.783916 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -5.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -163.984742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.984742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.984742 (E_RNA) where: Base-Base interactions energy: -67.480 where: short stacking energy: -65.190 Base-Backbone interact. energy: 0.028 local terms energy: -96.533072 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -11.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -158.772915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.772915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.772915 (E_RNA) where: Base-Base interactions energy: -70.926 where: short stacking energy: -49.533 Base-Backbone interact. energy: -0.574 local terms energy: -87.273311 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -2.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -466.187504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.187504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.187504 (E_RNA) where: Base-Base interactions energy: -311.324 where: short stacking energy: -143.220 Base-Backbone interact. energy: -0.016 local terms energy: -154.847553 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -457.922600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.922600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.922600 (E_RNA) where: Base-Base interactions energy: -317.161 where: short stacking energy: -134.683 Base-Backbone interact. energy: -2.249 local terms energy: -138.512629 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -40.218 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: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -441.676046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.676046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.676046 (E_RNA) where: Base-Base interactions energy: -309.689 where: short stacking energy: -127.897 Base-Backbone interact. energy: -0.471 local terms energy: -131.515242 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -35.788 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: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -434.325951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.325951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.325951 (E_RNA) where: Base-Base interactions energy: -308.593 where: short stacking energy: -131.680 Base-Backbone interact. energy: -0.678 local terms energy: -125.055196 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -35.911 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: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -429.105321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.105321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.105321 (E_RNA) where: Base-Base interactions energy: -289.522 where: short stacking energy: -141.646 Base-Backbone interact. energy: -0.002 local terms energy: -139.581743 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -407.925153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.925153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.925153 (E_RNA) where: Base-Base interactions energy: -279.668 where: short stacking energy: -123.361 Base-Backbone interact. energy: 0.606 local terms energy: -128.863468 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -38.699 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: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -249.843728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.843728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.843728 (E_RNA) where: Base-Base interactions energy: -165.655 where: short stacking energy: -81.711 Base-Backbone interact. energy: 0.592 local terms energy: -84.781373 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -16.594 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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -226.002313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.002313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.002313 (E_RNA) where: Base-Base interactions energy: -130.848 where: short stacking energy: -73.006 Base-Backbone interact. energy: -0.151 local terms energy: -95.002868 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -11.722 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: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -159.659985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.659985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.659985 (E_RNA) where: Base-Base interactions energy: -65.961 where: short stacking energy: -51.977 Base-Backbone interact. energy: -0.007 local terms energy: -93.692079 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -13.004 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -7.005 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: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -133.440700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.440700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.440700 (E_RNA) where: Base-Base interactions energy: -49.926 where: short stacking energy: -47.885 Base-Backbone interact. energy: -0.540 local terms energy: -82.973862 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: 1.213 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: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -464.274529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.274529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.274529 (E_RNA) where: Base-Base interactions energy: -312.154 where: short stacking energy: -140.119 Base-Backbone interact. energy: -0.047 local terms energy: -152.073580 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -456.632687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.632687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.632687 (E_RNA) where: Base-Base interactions energy: -309.328 where: short stacking energy: -116.276 Base-Backbone interact. energy: -0.276 local terms energy: -147.028578 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -442.797118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.797118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.797118 (E_RNA) where: Base-Base interactions energy: -308.804 where: short stacking energy: -138.566 Base-Backbone interact. energy: -0.365 local terms energy: -133.627793 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -444.096152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.096152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.096152 (E_RNA) where: Base-Base interactions energy: -301.458 where: short stacking energy: -143.469 Base-Backbone interact. energy: -0.016 local terms energy: -142.622967 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -407.550036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.550036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.550036 (E_RNA) where: Base-Base interactions energy: -282.070 where: short stacking energy: -120.273 Base-Backbone interact. energy: 1.067 local terms energy: -126.546915 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -413.640542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.640542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.640542 (E_RNA) where: Base-Base interactions energy: -271.144 where: short stacking energy: -119.331 Base-Backbone interact. energy: -0.020 local terms energy: -142.476243 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -272.086656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.086656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.086656 (E_RNA) where: Base-Base interactions energy: -182.013 where: short stacking energy: -88.607 Base-Backbone interact. energy: -0.698 local terms energy: -89.375308 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -5.345 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: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -233.361562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.361562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.361562 (E_RNA) where: Base-Base interactions energy: -130.150 where: short stacking energy: -81.532 Base-Backbone interact. energy: -0.081 local terms energy: -103.130174 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -16.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -126.981334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.981334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.981334 (E_RNA) where: Base-Base interactions energy: -51.315 where: short stacking energy: -37.361 Base-Backbone interact. energy: -1.379 local terms energy: -74.287430 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: 9.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -139.721154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.721154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.721154 (E_RNA) where: Base-Base interactions energy: -74.218 where: short stacking energy: -62.757 Base-Backbone interact. energy: 1.731 local terms energy: -67.235039 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: 1.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -462.351851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.351851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.351851 (E_RNA) where: Base-Base interactions energy: -319.293 where: short stacking energy: -120.120 Base-Backbone interact. energy: -0.295 local terms energy: -142.763592 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -452.736144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.736144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.736144 (E_RNA) where: Base-Base interactions energy: -297.664 where: short stacking energy: -132.792 Base-Backbone interact. energy: -0.116 local terms energy: -154.956228 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -45.705 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: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -451.787741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.787741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.787741 (E_RNA) where: Base-Base interactions energy: -303.115 where: short stacking energy: -136.261 Base-Backbone interact. energy: -0.123 local terms energy: -148.550081 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -45.349 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: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -441.403250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.403250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.403250 (E_RNA) where: Base-Base interactions energy: -295.521 where: short stacking energy: -141.183 Base-Backbone interact. energy: -0.298 local terms energy: -145.584695 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -410.093450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.093450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.093450 (E_RNA) where: Base-Base interactions energy: -285.019 where: short stacking energy: -138.792 Base-Backbone interact. energy: -0.100 local terms energy: -124.973973 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -39.635 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: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -391.563196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.563196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.563196 (E_RNA) where: Base-Base interactions energy: -269.658 where: short stacking energy: -115.038 Base-Backbone interact. energy: -0.763 local terms energy: -121.142160 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -268.848635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.848635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.848635 (E_RNA) where: Base-Base interactions energy: -155.006 where: short stacking energy: -94.063 Base-Backbone interact. energy: -0.383 local terms energy: -113.460265 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -16.888 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: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -267.684382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.684382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.684382 (E_RNA) where: Base-Base interactions energy: -166.162 where: short stacking energy: -78.393 Base-Backbone interact. energy: -0.580 local terms energy: -100.942725 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -10.577 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: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -171.277967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.277967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.277967 (E_RNA) where: Base-Base interactions energy: -72.004 where: short stacking energy: -42.610 Base-Backbone interact. energy: -0.182 local terms energy: -99.092354 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -7.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -133.676937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.676937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.676937 (E_RNA) where: Base-Base interactions energy: -59.581 where: short stacking energy: -49.191 Base-Backbone interact. energy: -0.682 local terms energy: -73.413591 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -6.799 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -2.623 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: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -467.341258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.341258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.341258 (E_RNA) where: Base-Base interactions energy: -322.323 where: short stacking energy: -145.586 Base-Backbone interact. energy: 0.397 local terms energy: -145.415646 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -450.301288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.301288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.301288 (E_RNA) where: Base-Base interactions energy: -303.235 where: short stacking energy: -142.570 Base-Backbone interact. energy: 0.301 local terms energy: -147.367404 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -450.247100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.247100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.247100 (E_RNA) where: Base-Base interactions energy: -309.665 where: short stacking energy: -142.621 Base-Backbone interact. energy: -0.003 local terms energy: -140.578261 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -440.304352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.304352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.304352 (E_RNA) where: Base-Base interactions energy: -292.405 where: short stacking energy: -133.817 Base-Backbone interact. energy: 0.195 local terms energy: -148.093901 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -410.590277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.590277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.590277 (E_RNA) where: Base-Base interactions energy: -263.912 where: short stacking energy: -133.298 Base-Backbone interact. energy: -0.445 local terms energy: -146.233739 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -422.388577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.388577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.388577 (E_RNA) where: Base-Base interactions energy: -287.496 where: short stacking energy: -113.690 Base-Backbone interact. energy: -0.489 local terms energy: -134.404401 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -242.084092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.084092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.084092 (E_RNA) where: Base-Base interactions energy: -140.440 where: short stacking energy: -74.381 Base-Backbone interact. energy: -1.480 local terms energy: -100.163674 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -13.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -238.269639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.269639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.269639 (E_RNA) where: Base-Base interactions energy: -151.201 where: short stacking energy: -77.458 Base-Backbone interact. energy: -0.448 local terms energy: -86.621475 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -12.728 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: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -208.802430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.802430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.802430 (E_RNA) where: Base-Base interactions energy: -119.289 where: short stacking energy: -52.993 Base-Backbone interact. energy: -1.564 local terms energy: -87.948995 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -3.574 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: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -149.939892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.939892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.939892 (E_RNA) where: Base-Base interactions energy: -69.267 where: short stacking energy: -37.996 Base-Backbone interact. energy: -0.585 local terms energy: -80.087622 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -0.384 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: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -463.009544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.009544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.009544 (E_RNA) where: Base-Base interactions energy: -321.797 where: short stacking energy: -125.607 Base-Backbone interact. energy: -0.535 local terms energy: -140.677412 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -32.234 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: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -452.698335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.698335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.698335 (E_RNA) where: Base-Base interactions energy: -309.397 where: short stacking energy: -140.028 Base-Backbone interact. energy: -0.013 local terms energy: -143.289008 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -439.030791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.030791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.030791 (E_RNA) where: Base-Base interactions energy: -302.374 where: short stacking energy: -143.196 Base-Backbone interact. energy: -0.002 local terms energy: -136.654669 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -433.440565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.440565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.440565 (E_RNA) where: Base-Base interactions energy: -293.501 where: short stacking energy: -137.152 Base-Backbone interact. energy: -0.104 local terms energy: -139.835563 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -41.946 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: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -411.070585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.070585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.070585 (E_RNA) where: Base-Base interactions energy: -280.650 where: short stacking energy: -129.998 Base-Backbone interact. energy: -0.922 local terms energy: -129.498419 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -32.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -395.804254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.804254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.804254 (E_RNA) where: Base-Base interactions energy: -270.750 where: short stacking energy: -118.560 Base-Backbone interact. energy: -0.573 local terms energy: -124.480460 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -268.239298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.239298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.239298 (E_RNA) where: Base-Base interactions energy: -161.266 where: short stacking energy: -92.933 Base-Backbone interact. energy: -0.159 local terms energy: -106.814409 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -21.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -234.760157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.760157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.760157 (E_RNA) where: Base-Base interactions energy: -132.679 where: short stacking energy: -70.302 Base-Backbone interact. energy: -0.720 local terms energy: -101.361131 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -12.396 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: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -151.347697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.347697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.347697 (E_RNA) where: Base-Base interactions energy: -56.990 where: short stacking energy: -41.282 Base-Backbone interact. energy: 0.834 local terms energy: -95.191896 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -2.378 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: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -201.762027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.762027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.762027 (E_RNA) where: Base-Base interactions energy: -109.195 where: short stacking energy: -63.473 Base-Backbone interact. energy: -0.651 local terms energy: -91.916440 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -5.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -462.141803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.141803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.141803 (E_RNA) where: Base-Base interactions energy: -314.785 where: short stacking energy: -132.277 Base-Backbone interact. energy: -1.236 local terms energy: -146.121302 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -449.555176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.555176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.555176 (E_RNA) where: Base-Base interactions energy: -306.362 where: short stacking energy: -148.829 Base-Backbone interact. energy: -0.035 local terms energy: -143.158030 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -452.048070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.048070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.048070 (E_RNA) where: Base-Base interactions energy: -293.941 where: short stacking energy: -139.785 Base-Backbone interact. energy: -0.097 local terms energy: -158.010226 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -416.070935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.070935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.070935 (E_RNA) where: Base-Base interactions energy: -280.206 where: short stacking energy: -124.600 Base-Backbone interact. energy: -1.007 local terms energy: -134.857826 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -37.233 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: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -407.800842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.800842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.800842 (E_RNA) where: Base-Base interactions energy: -278.093 where: short stacking energy: -123.063 Base-Backbone interact. energy: -0.445 local terms energy: -129.263368 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -404.083653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.083653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.083653 (E_RNA) where: Base-Base interactions energy: -273.440 where: short stacking energy: -118.686 Base-Backbone interact. energy: -0.378 local terms energy: -130.265587 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -30.791 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: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -268.116141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.116141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.116141 (E_RNA) where: Base-Base interactions energy: -163.773 where: short stacking energy: -89.315 Base-Backbone interact. energy: -1.017 local terms energy: -103.325625 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -240.015344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.015344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.015344 (E_RNA) where: Base-Base interactions energy: -137.966 where: short stacking energy: -74.834 Base-Backbone interact. energy: -0.944 local terms energy: -101.104972 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -8.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -146.697782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.697782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.697782 (E_RNA) where: Base-Base interactions energy: -57.994 where: short stacking energy: -53.843 Base-Backbone interact. energy: 0.214 local terms energy: -88.917473 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -206.212516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.212516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.212516 (E_RNA) where: Base-Base interactions energy: -112.322 where: short stacking energy: -60.003 Base-Backbone interact. energy: -0.654 local terms energy: -93.236153 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -4.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -473.050218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.050218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.050218 (E_RNA) where: Base-Base interactions energy: -326.613 where: short stacking energy: -136.405 Base-Backbone interact. energy: -0.124 local terms energy: -146.313381 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -456.764240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.764240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.764240 (E_RNA) where: Base-Base interactions energy: -313.720 where: short stacking energy: -149.647 Base-Backbone interact. energy: -0.057 local terms energy: -142.987627 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -45.937 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: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -451.502891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.502891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.502891 (E_RNA) where: Base-Base interactions energy: -305.680 where: short stacking energy: -136.934 Base-Backbone interact. energy: -0.193 local terms energy: -145.630133 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -433.401949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.401949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.401949 (E_RNA) where: Base-Base interactions energy: -288.049 where: short stacking energy: -141.061 Base-Backbone interact. energy: 0.020 local terms energy: -145.372118 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -428.633496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.633496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.633496 (E_RNA) where: Base-Base interactions energy: -283.111 where: short stacking energy: -126.701 Base-Backbone interact. energy: -0.419 local terms energy: -145.103554 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -39.792 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: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -395.282316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.282316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.282316 (E_RNA) where: Base-Base interactions energy: -272.858 where: short stacking energy: -119.634 Base-Backbone interact. energy: -0.632 local terms energy: -121.792181 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -18.413 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: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -259.001089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.001089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.001089 (E_RNA) where: Base-Base interactions energy: -147.777 where: short stacking energy: -88.528 Base-Backbone interact. energy: 0.580 local terms energy: -111.804969 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -16.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -246.676870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.676870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.676870 (E_RNA) where: Base-Base interactions energy: -141.222 where: short stacking energy: -72.709 Base-Backbone interact. energy: -0.798 local terms energy: -104.656732 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -13.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -201.339250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.339250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.339250 (E_RNA) where: Base-Base interactions energy: -125.724 where: short stacking energy: -59.728 Base-Backbone interact. energy: -0.469 local terms energy: -75.145742 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -8.376 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -10.142 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: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -150.513434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.513434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.513434 (E_RNA) where: Base-Base interactions energy: -55.185 where: short stacking energy: -52.211 Base-Backbone interact. energy: 0.069 local terms energy: -95.397947 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -8.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -465.068632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.068632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.068632 (E_RNA) where: Base-Base interactions energy: -323.071 where: short stacking energy: -138.284 Base-Backbone interact. energy: -0.526 local terms energy: -141.471316 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -32.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -451.038213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.038213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.038213 (E_RNA) where: Base-Base interactions energy: -296.301 where: short stacking energy: -135.112 Base-Backbone interact. energy: -0.527 local terms energy: -154.209504 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -449.825510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.825510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.825510 (E_RNA) where: Base-Base interactions energy: -297.538 where: short stacking energy: -137.742 Base-Backbone interact. energy: -0.069 local terms energy: -152.218172 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -435.274220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.274220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.274220 (E_RNA) where: Base-Base interactions energy: -289.990 where: short stacking energy: -139.067 Base-Backbone interact. energy: -0.009 local terms energy: -145.275170 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -47.497 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: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -414.539659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.539659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.539659 (E_RNA) where: Base-Base interactions energy: -284.887 where: short stacking energy: -132.277 Base-Backbone interact. energy: -0.249 local terms energy: -129.403774 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -405.619517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.619517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.619517 (E_RNA) where: Base-Base interactions energy: -278.418 where: short stacking energy: -120.625 Base-Backbone interact. energy: 0.773 local terms energy: -127.973836 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -31.725 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: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -249.039692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.039692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.039692 (E_RNA) where: Base-Base interactions energy: -135.812 where: short stacking energy: -75.690 Base-Backbone interact. energy: 0.418 local terms energy: -113.645211 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -256.778298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.778298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.778298 (E_RNA) where: Base-Base interactions energy: -142.120 where: short stacking energy: -76.465 Base-Backbone interact. energy: -0.150 local terms energy: -114.508316 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -12.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -226.946841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.946841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.946841 (E_RNA) where: Base-Base interactions energy: -132.641 where: short stacking energy: -73.607 Base-Backbone interact. energy: -1.143 local terms energy: -93.163285 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -13.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -127.766337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.766337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.766337 (E_RNA) where: Base-Base interactions energy: -43.741 where: short stacking energy: -36.974 Base-Backbone interact. energy: -1.429 local terms energy: -82.596068 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -18.422 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: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -473.652848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.652848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.652848 (E_RNA) where: Base-Base interactions energy: -326.898 where: short stacking energy: -149.396 Base-Backbone interact. energy: -0.297 local terms energy: -146.458355 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -460.056607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.056607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.056607 (E_RNA) where: Base-Base interactions energy: -322.202 where: short stacking energy: -133.781 Base-Backbone interact. energy: -1.319 local terms energy: -136.535050 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -29.706 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: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -456.158909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.158909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.158909 (E_RNA) where: Base-Base interactions energy: -302.852 where: short stacking energy: -143.688 Base-Backbone interact. energy: -0.085 local terms energy: -153.221523 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -447.787691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.787691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.787691 (E_RNA) where: Base-Base interactions energy: -299.245 where: short stacking energy: -139.153 Base-Backbone interact. energy: 0.869 local terms energy: -149.411997 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -43.820 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: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -418.219180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.219180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.219180 (E_RNA) where: Base-Base interactions energy: -274.485 where: short stacking energy: -125.138 Base-Backbone interact. energy: 2.610 local terms energy: -146.344516 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -427.107941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.107941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.107941 (E_RNA) where: Base-Base interactions energy: -284.909 where: short stacking energy: -123.517 Base-Backbone interact. energy: 0.491 local terms energy: -142.689333 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -36.862 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: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -282.219599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.219599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.219599 (E_RNA) where: Base-Base interactions energy: -177.849 where: short stacking energy: -89.002 Base-Backbone interact. energy: -0.088 local terms energy: -104.282605 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -256.418797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.418797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.418797 (E_RNA) where: Base-Base interactions energy: -142.243 where: short stacking energy: -79.830 Base-Backbone interact. energy: -0.143 local terms energy: -114.033199 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -23.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -241.387752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.387752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.387752 (E_RNA) where: Base-Base interactions energy: -142.703 where: short stacking energy: -83.824 Base-Backbone interact. energy: -0.211 local terms energy: -98.473169 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -16.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -142.245761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.245761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.245761 (E_RNA) where: Base-Base interactions energy: -59.670 where: short stacking energy: -48.206 Base-Backbone interact. energy: -0.436 local terms energy: -82.139166 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -3.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -467.170169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.170169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.170169 (E_RNA) where: Base-Base interactions energy: -311.882 where: short stacking energy: -151.302 Base-Backbone interact. energy: -0.271 local terms energy: -155.017219 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -21.584 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: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -451.038296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.038296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.038296 (E_RNA) where: Base-Base interactions energy: -309.780 where: short stacking energy: -132.981 Base-Backbone interact. energy: -0.061 local terms energy: -141.197307 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -37.920 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: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -456.471823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.471823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.471823 (E_RNA) where: Base-Base interactions energy: -322.159 where: short stacking energy: -137.021 Base-Backbone interact. energy: 0.671 local terms energy: -134.983103 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -430.390102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.390102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.390102 (E_RNA) where: Base-Base interactions energy: -290.362 where: short stacking energy: -131.164 Base-Backbone interact. energy: -0.693 local terms energy: -139.335169 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -37.203 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: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -422.796667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.796667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.796667 (E_RNA) where: Base-Base interactions energy: -280.801 where: short stacking energy: -136.296 Base-Backbone interact. energy: -0.692 local terms energy: -141.303283 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -420.693285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.693285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.693285 (E_RNA) where: Base-Base interactions energy: -288.081 where: short stacking energy: -137.954 Base-Backbone interact. energy: -0.188 local terms energy: -132.424571 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -274.202521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.202521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.202521 (E_RNA) where: Base-Base interactions energy: -168.751 where: short stacking energy: -80.290 Base-Backbone interact. energy: -1.065 local terms energy: -104.387177 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -217.414696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.414696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.414696 (E_RNA) where: Base-Base interactions energy: -118.968 where: short stacking energy: -66.302 Base-Backbone interact. energy: 0.209 local terms energy: -98.656182 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -10.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -223.026034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.026034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.026034 (E_RNA) where: Base-Base interactions energy: -125.768 where: short stacking energy: -74.450 Base-Backbone interact. energy: -0.271 local terms energy: -96.986939 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -4.460 tors. eta vs tors. theta energy: -16.637 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: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -143.435212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.435212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.435212 (E_RNA) where: Base-Base interactions energy: -55.405 where: short stacking energy: -49.725 Base-Backbone interact. energy: 0.001 local terms energy: -88.031996 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -0.268 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: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -467.433391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.433391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.433391 (E_RNA) where: Base-Base interactions energy: -315.175 where: short stacking energy: -148.717 Base-Backbone interact. energy: -0.001 local terms energy: -152.257401 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -452.220816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.220816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.220816 (E_RNA) where: Base-Base interactions energy: -304.506 where: short stacking energy: -133.095 Base-Backbone interact. energy: -0.138 local terms energy: -147.576848 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -442.819702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.819702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.819702 (E_RNA) where: Base-Base interactions energy: -296.970 where: short stacking energy: -131.498 Base-Backbone interact. energy: -0.278 local terms energy: -145.571535 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -456.632605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.632605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.632605 (E_RNA) where: Base-Base interactions energy: -323.845 where: short stacking energy: -141.501 Base-Backbone interact. energy: -0.456 local terms energy: -132.331841 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -406.484585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.484585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.484585 (E_RNA) where: Base-Base interactions energy: -277.608 where: short stacking energy: -115.667 Base-Backbone interact. energy: -0.219 local terms energy: -128.657424 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -28.062 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: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -394.949857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.949857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.949857 (E_RNA) where: Base-Base interactions energy: -265.311 where: short stacking energy: -117.424 Base-Backbone interact. energy: 0.501 local terms energy: -130.139670 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -37.497 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: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -279.668775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.668775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.668775 (E_RNA) where: Base-Base interactions energy: -179.780 where: short stacking energy: -80.470 Base-Backbone interact. energy: -0.842 local terms energy: -99.046904 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -11.473 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -21.000 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: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -227.961466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.961466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.961466 (E_RNA) where: Base-Base interactions energy: -140.598 where: short stacking energy: -70.850 Base-Backbone interact. energy: 1.243 local terms energy: -88.606344 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -12.530 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: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -217.621041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.621041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.621041 (E_RNA) where: Base-Base interactions energy: -120.264 where: short stacking energy: -64.870 Base-Backbone interact. energy: 4.393 local terms energy: -101.750306 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -5.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -131.391848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.391848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.391848 (E_RNA) where: Base-Base interactions energy: -53.108 where: short stacking energy: -36.638 Base-Backbone interact. energy: -0.452 local terms energy: -77.831169 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -0.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -464.339318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.339318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.339318 (E_RNA) where: Base-Base interactions energy: -313.616 where: short stacking energy: -152.504 Base-Backbone interact. energy: -0.003 local terms energy: -150.720605 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -43.723 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: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -453.650846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.650846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.650846 (E_RNA) where: Base-Base interactions energy: -309.864 where: short stacking energy: -137.237 Base-Backbone interact. energy: -0.004 local terms energy: -143.782753 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -433.165114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.165114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.165114 (E_RNA) where: Base-Base interactions energy: -295.405 where: short stacking energy: -133.638 Base-Backbone interact. energy: -1.229 local terms energy: -136.531521 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -18.249 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: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -450.528620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.528620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.528620 (E_RNA) where: Base-Base interactions energy: -317.515 where: short stacking energy: -133.829 Base-Backbone interact. energy: 2.560 local terms energy: -135.574063 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -32.885 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: 327 Temperature: 1.100000 Total energy: -414.616807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.616807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.616807 (E_RNA) where: Base-Base interactions energy: -284.289 where: short stacking energy: -127.343 Base-Backbone interact. energy: -0.741 local terms energy: -129.586792 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -406.000292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.000292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.000292 (E_RNA) where: Base-Base interactions energy: -270.896 where: short stacking energy: -120.823 Base-Backbone interact. energy: -0.298 local terms energy: -134.805736 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -33.074 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: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -258.848885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.848885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.848885 (E_RNA) where: Base-Base interactions energy: -155.092 where: short stacking energy: -90.231 Base-Backbone interact. energy: -1.277 local terms energy: -102.479433 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -15.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -242.367099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.367099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.367099 (E_RNA) where: Base-Base interactions energy: -133.612 where: short stacking energy: -77.252 Base-Backbone interact. energy: -1.094 local terms energy: -107.660565 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -13.143 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: 327 Temperature: 1.300000 Total energy: -195.286026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.286026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.286026 (E_RNA) where: Base-Base interactions energy: -101.417 where: short stacking energy: -57.727 Base-Backbone interact. energy: -1.101 local terms energy: -92.768918 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: 0.400 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: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -122.592609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.592609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.592609 (E_RNA) where: Base-Base interactions energy: -47.899 where: short stacking energy: -41.038 Base-Backbone interact. energy: -0.562 local terms energy: -74.131796 where: bonds (distance) C4'-P energy: -8.496 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: 4.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -467.335504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.335504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.335504 (E_RNA) where: Base-Base interactions energy: -307.806 where: short stacking energy: -141.995 Base-Backbone interact. energy: -0.004 local terms energy: -159.524992 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -46.395 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: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -453.077011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.077011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.077011 (E_RNA) where: Base-Base interactions energy: -296.077 where: short stacking energy: -144.251 Base-Backbone interact. energy: -0.293 local terms energy: -156.707357 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -43.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -449.972635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.972635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.972635 (E_RNA) where: Base-Base interactions energy: -302.746 where: short stacking energy: -135.825 Base-Backbone interact. energy: -0.501 local terms energy: -146.726116 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -450.368440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.368440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.368440 (E_RNA) where: Base-Base interactions energy: -312.207 where: short stacking energy: -126.695 Base-Backbone interact. energy: 1.968 local terms energy: -140.129259 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -405.924519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.924519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.924519 (E_RNA) where: Base-Base interactions energy: -276.306 where: short stacking energy: -120.040 Base-Backbone interact. energy: -0.248 local terms energy: -129.370509 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -399.894895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.894895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.894895 (E_RNA) where: Base-Base interactions energy: -275.277 where: short stacking energy: -123.323 Base-Backbone interact. energy: 1.188 local terms energy: -125.806094 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -246.303414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.303414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.303414 (E_RNA) where: Base-Base interactions energy: -139.133 where: short stacking energy: -67.918 Base-Backbone interact. energy: -0.280 local terms energy: -106.890583 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -12.078 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: 328 Temperature: 1.250000 Total energy: -240.736178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.736178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.736178 (E_RNA) where: Base-Base interactions energy: -142.729 where: short stacking energy: -83.662 Base-Backbone interact. energy: 0.372 local terms energy: -98.378377 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -17.068 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: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -145.441766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.441766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.441766 (E_RNA) where: Base-Base interactions energy: -61.285 where: short stacking energy: -52.242 Base-Backbone interact. energy: -0.067 local terms energy: -84.089217 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -8.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -135.764525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.764525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.764525 (E_RNA) where: Base-Base interactions energy: -60.496 where: short stacking energy: -37.934 Base-Backbone interact. energy: -0.291 local terms energy: -74.977708 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: 1.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -460.439360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.439360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.439360 (E_RNA) where: Base-Base interactions energy: -306.209 where: short stacking energy: -143.774 Base-Backbone interact. energy: -0.344 local terms energy: -153.886536 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -458.511384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.511384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.511384 (E_RNA) where: Base-Base interactions energy: -309.481 where: short stacking energy: -152.807 Base-Backbone interact. energy: -0.025 local terms energy: -149.005186 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -451.451302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.451302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.451302 (E_RNA) where: Base-Base interactions energy: -312.823 where: short stacking energy: -129.139 Base-Backbone interact. energy: -0.218 local terms energy: -138.410156 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -39.931 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: 329 Temperature: 1.050000 Total energy: -435.569181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.569181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.569181 (E_RNA) where: Base-Base interactions energy: -305.177 where: short stacking energy: -121.308 Base-Backbone interact. energy: 1.410 local terms energy: -131.802189 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -37.111 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: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -406.538149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.538149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.538149 (E_RNA) where: Base-Base interactions energy: -281.902 where: short stacking energy: -121.612 Base-Backbone interact. energy: -0.664 local terms energy: -123.972358 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -38.280 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: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -410.482081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.482081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.482081 (E_RNA) where: Base-Base interactions energy: -278.100 where: short stacking energy: -120.837 Base-Backbone interact. energy: 0.434 local terms energy: -132.816309 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -229.182963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.182963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.182963 (E_RNA) where: Base-Base interactions energy: -138.395 where: short stacking energy: -69.252 Base-Backbone interact. energy: 1.464 local terms energy: -92.252233 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -12.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -249.180257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.180257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.180257 (E_RNA) where: Base-Base interactions energy: -137.974 where: short stacking energy: -87.252 Base-Backbone interact. energy: -0.212 local terms energy: -110.993268 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -139.372201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.372201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.372201 (E_RNA) where: Base-Base interactions energy: -56.494 where: short stacking energy: -47.059 Base-Backbone interact. energy: 2.425 local terms energy: -85.302787 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -4.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -131.939098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.939098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.939098 (E_RNA) where: Base-Base interactions energy: -52.454 where: short stacking energy: -52.420 Base-Backbone interact. energy: 0.308 local terms energy: -79.792846 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -2.615 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: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -469.235911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.235911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.235911 (E_RNA) where: Base-Base interactions energy: -316.429 where: short stacking energy: -151.458 Base-Backbone interact. energy: -0.168 local terms energy: -152.638767 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -47.353 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: 330 Temperature: 0.950000 Total energy: -461.312123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.312123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.312123 (E_RNA) where: Base-Base interactions energy: -313.963 where: short stacking energy: -153.440 Base-Backbone interact. energy: -0.584 local terms energy: -146.764305 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -42.351 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -435.893835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.893835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.893835 (E_RNA) where: Base-Base interactions energy: -305.907 where: short stacking energy: -121.386 Base-Backbone interact. energy: -0.346 local terms energy: -129.641348 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -449.843305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.843305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.843305 (E_RNA) where: Base-Base interactions energy: -306.838 where: short stacking energy: -124.926 Base-Backbone interact. energy: -0.783 local terms energy: -142.222526 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -429.886683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.886683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.886683 (E_RNA) where: Base-Base interactions energy: -292.691 where: short stacking energy: -127.536 Base-Backbone interact. energy: -0.118 local terms energy: -137.077031 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -38.454 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: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -388.229725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.229725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.229725 (E_RNA) where: Base-Base interactions energy: -246.639 where: short stacking energy: -111.958 Base-Backbone interact. energy: -0.809 local terms energy: -140.781716 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -39.331 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: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -231.825565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.825565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.825565 (E_RNA) where: Base-Base interactions energy: -133.403 where: short stacking energy: -60.479 Base-Backbone interact. energy: -0.436 local terms energy: -97.986250 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -11.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -267.337235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.337235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.337235 (E_RNA) where: Base-Base interactions energy: -166.455 where: short stacking energy: -72.452 Base-Backbone interact. energy: -1.213 local terms energy: -99.668602 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -142.068032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.068032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.068032 (E_RNA) where: Base-Base interactions energy: -63.378 where: short stacking energy: -46.123 Base-Backbone interact. energy: -0.808 local terms energy: -77.882142 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: 5.432 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: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -160.002667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.002667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.002667 (E_RNA) where: Base-Base interactions energy: -64.063 where: short stacking energy: -44.624 Base-Backbone interact. energy: -0.821 local terms energy: -95.119117 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -458.578745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.578745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.578745 (E_RNA) where: Base-Base interactions energy: -295.865 where: short stacking energy: -136.962 Base-Backbone interact. energy: -0.205 local terms energy: -162.509480 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -452.867635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.867635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.867635 (E_RNA) where: Base-Base interactions energy: -301.317 where: short stacking energy: -139.912 Base-Backbone interact. energy: -0.041 local terms energy: -151.509143 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -430.572037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.572037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.572037 (E_RNA) where: Base-Base interactions energy: -295.076 where: short stacking energy: -130.859 Base-Backbone interact. energy: -0.391 local terms energy: -135.105119 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -443.116106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.116106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.116106 (E_RNA) where: Base-Base interactions energy: -310.418 where: short stacking energy: -127.478 Base-Backbone interact. energy: -1.084 local terms energy: -131.614889 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -431.913748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.913748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.913748 (E_RNA) where: Base-Base interactions energy: -294.593 where: short stacking energy: -123.997 Base-Backbone interact. energy: -0.226 local terms energy: -137.095164 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -34.530 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: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -422.033656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.033656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.033656 (E_RNA) where: Base-Base interactions energy: -281.014 where: short stacking energy: -125.467 Base-Backbone interact. energy: -0.063 local terms energy: -140.956526 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -18.944 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: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -233.195682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.195682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.195682 (E_RNA) where: Base-Base interactions energy: -151.723 where: short stacking energy: -75.265 Base-Backbone interact. energy: 0.637 local terms energy: -82.109651 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -12.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -248.210222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.210222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.210222 (E_RNA) where: Base-Base interactions energy: -162.450 where: short stacking energy: -70.752 Base-Backbone interact. energy: -0.453 local terms energy: -85.307252 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -6.484 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: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -134.260433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.260433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.260433 (E_RNA) where: Base-Base interactions energy: -45.983 where: short stacking energy: -40.474 Base-Backbone interact. energy: -1.533 local terms energy: -86.744623 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: 2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -193.281607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.281607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.281607 (E_RNA) where: Base-Base interactions energy: -111.877 where: short stacking energy: -65.981 Base-Backbone interact. energy: 0.111 local terms energy: -81.515177 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -2.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -453.755220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.755220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.755220 (E_RNA) where: Base-Base interactions energy: -308.585 where: short stacking energy: -146.757 Base-Backbone interact. energy: 0.096 local terms energy: -145.266293 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -455.484774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.484774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.484774 (E_RNA) where: Base-Base interactions energy: -306.363 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.000 local terms energy: -149.121125 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -444.814319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.814319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.814319 (E_RNA) where: Base-Base interactions energy: -316.243 where: short stacking energy: -123.261 Base-Backbone interact. energy: -0.678 local terms energy: -127.893381 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -446.971116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.971116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.971116 (E_RNA) where: Base-Base interactions energy: -306.753 where: short stacking energy: -137.417 Base-Backbone interact. energy: 1.413 local terms energy: -141.630532 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -38.327 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: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -418.871641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.871641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.871641 (E_RNA) where: Base-Base interactions energy: -278.977 where: short stacking energy: -127.591 Base-Backbone interact. energy: -0.033 local terms energy: -139.861352 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -424.644808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.644808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.644808 (E_RNA) where: Base-Base interactions energy: -294.289 where: short stacking energy: -128.042 Base-Backbone interact. energy: 0.328 local terms energy: -130.683835 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -251.644986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.644986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.644986 (E_RNA) where: Base-Base interactions energy: -148.008 where: short stacking energy: -80.990 Base-Backbone interact. energy: -0.152 local terms energy: -103.485029 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -17.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -250.111369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.111369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.111369 (E_RNA) where: Base-Base interactions energy: -148.498 where: short stacking energy: -73.024 Base-Backbone interact. energy: -0.351 local terms energy: -101.262214 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -15.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -220.155147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.155147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.155147 (E_RNA) where: Base-Base interactions energy: -119.587 where: short stacking energy: -61.673 Base-Backbone interact. energy: -0.100 local terms energy: -100.468144 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -10.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -133.768971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.768971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.768971 (E_RNA) where: Base-Base interactions energy: -42.884 where: short stacking energy: -40.490 Base-Backbone interact. energy: -0.292 local terms energy: -90.592842 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -8.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -462.068819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.068819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.068819 (E_RNA) where: Base-Base interactions energy: -297.642 where: short stacking energy: -137.680 Base-Backbone interact. energy: -0.042 local terms energy: -164.384524 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -42.750 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: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -452.872830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.872830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.872830 (E_RNA) where: Base-Base interactions energy: -326.632 where: short stacking energy: -121.542 Base-Backbone interact. energy: -1.159 local terms energy: -125.082094 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -31.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -449.483668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.483668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.483668 (E_RNA) where: Base-Base interactions energy: -290.916 where: short stacking energy: -137.502 Base-Backbone interact. energy: -0.002 local terms energy: -158.565253 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -440.525944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.525944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.525944 (E_RNA) where: Base-Base interactions energy: -296.702 where: short stacking energy: -138.173 Base-Backbone interact. energy: -0.015 local terms energy: -143.809306 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -432.218480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.218480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.218480 (E_RNA) where: Base-Base interactions energy: -287.105 where: short stacking energy: -133.745 Base-Backbone interact. energy: -0.888 local terms energy: -144.225298 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -43.151 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: 333 Temperature: 1.150000 Total energy: -418.352573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.352573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.352573 (E_RNA) where: Base-Base interactions energy: -303.983 where: short stacking energy: -133.434 Base-Backbone interact. energy: 0.372 local terms energy: -114.741981 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -36.766 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: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -247.010954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.010954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.010954 (E_RNA) where: Base-Base interactions energy: -136.683 where: short stacking energy: -88.823 Base-Backbone interact. energy: -0.183 local terms energy: -110.144492 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -21.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -257.151620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.151620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.151620 (E_RNA) where: Base-Base interactions energy: -148.514 where: short stacking energy: -92.311 Base-Backbone interact. energy: -0.747 local terms energy: -107.890490 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -19.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -260.793221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.793221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.793221 (E_RNA) where: Base-Base interactions energy: -149.749 where: short stacking energy: -65.504 Base-Backbone interact. energy: -0.016 local terms energy: -111.028001 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -17.564 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: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -129.124251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.124251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.124251 (E_RNA) where: Base-Base interactions energy: -42.481 where: short stacking energy: -37.861 Base-Backbone interact. energy: -1.122 local terms energy: -85.521546 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: 2.277 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: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -475.278113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.278113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.278113 (E_RNA) where: Base-Base interactions energy: -328.383 where: short stacking energy: -132.662 Base-Backbone interact. energy: -1.840 local terms energy: -145.055090 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -445.121581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.121581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.121581 (E_RNA) where: Base-Base interactions energy: -301.657 where: short stacking energy: -145.362 Base-Backbone interact. energy: -0.091 local terms energy: -143.373443 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -443.760656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.760656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.760656 (E_RNA) where: Base-Base interactions energy: -301.429 where: short stacking energy: -143.225 Base-Backbone interact. energy: -0.320 local terms energy: -142.011792 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -435.805509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.805509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.805509 (E_RNA) where: Base-Base interactions energy: -292.933 where: short stacking energy: -138.103 Base-Backbone interact. energy: -0.434 local terms energy: -142.439170 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -423.977254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.977254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.977254 (E_RNA) where: Base-Base interactions energy: -284.003 where: short stacking energy: -130.068 Base-Backbone interact. energy: -0.080 local terms energy: -139.894518 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -391.235747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.235747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.235747 (E_RNA) where: Base-Base interactions energy: -263.931 where: short stacking energy: -120.005 Base-Backbone interact. energy: -0.855 local terms energy: -126.449968 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -30.938 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: 334 Temperature: 1.200000 Total energy: -257.561156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.561156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.561156 (E_RNA) where: Base-Base interactions energy: -147.051 where: short stacking energy: -87.778 Base-Backbone interact. energy: -0.954 local terms energy: -109.556301 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -16.141 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: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -227.020085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.020085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.020085 (E_RNA) where: Base-Base interactions energy: -138.276 where: short stacking energy: -71.156 Base-Backbone interact. energy: -0.245 local terms energy: -88.499222 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -13.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -256.455199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.455199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.455199 (E_RNA) where: Base-Base interactions energy: -150.144 where: short stacking energy: -68.730 Base-Backbone interact. energy: -0.242 local terms energy: -106.069523 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -16.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -120.916157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.916157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.916157 (E_RNA) where: Base-Base interactions energy: -36.312 where: short stacking energy: -30.883 Base-Backbone interact. energy: -0.215 local terms energy: -84.389039 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: 7.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -460.231234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.231234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.231234 (E_RNA) where: Base-Base interactions energy: -321.954 where: short stacking energy: -125.590 Base-Backbone interact. energy: -0.544 local terms energy: -137.733294 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -447.493014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.493014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.493014 (E_RNA) where: Base-Base interactions energy: -317.970 where: short stacking energy: -143.687 Base-Backbone interact. energy: -0.015 local terms energy: -129.508552 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -37.924 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: 335 Temperature: 1.000000 Total energy: -437.348455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.348455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.348455 (E_RNA) where: Base-Base interactions energy: -295.938 where: short stacking energy: -137.804 Base-Backbone interact. energy: -0.095 local terms energy: -141.315400 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -442.628806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.628806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.628806 (E_RNA) where: Base-Base interactions energy: -308.667 where: short stacking energy: -140.737 Base-Backbone interact. energy: -0.020 local terms energy: -133.941169 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -4.217 tors. eta vs tors. theta energy: -46.973 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: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -422.354038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.354038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.354038 (E_RNA) where: Base-Base interactions energy: -285.742 where: short stacking energy: -135.253 Base-Backbone interact. energy: -0.468 local terms energy: -136.144399 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -20.917 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: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -391.424617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.424617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.424617 (E_RNA) where: Base-Base interactions energy: -261.508 where: short stacking energy: -129.123 Base-Backbone interact. energy: -0.041 local terms energy: -129.875666 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -35.811 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: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -258.254993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.254993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.254993 (E_RNA) where: Base-Base interactions energy: -150.078 where: short stacking energy: -86.711 Base-Backbone interact. energy: -0.309 local terms energy: -107.867952 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: -20.771 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: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -213.411441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.411441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.411441 (E_RNA) where: Base-Base interactions energy: -121.583 where: short stacking energy: -64.326 Base-Backbone interact. energy: -0.171 local terms energy: -91.657531 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -220.343072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.343072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.343072 (E_RNA) where: Base-Base interactions energy: -120.730 where: short stacking energy: -60.808 Base-Backbone interact. energy: -0.517 local terms energy: -99.095688 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -17.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -152.576491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.576491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.576491 (E_RNA) where: Base-Base interactions energy: -63.859 where: short stacking energy: -33.026 Base-Backbone interact. energy: -0.148 local terms energy: -88.569308 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: 3.548 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: 336 Temperature: 0.900000 Total energy: -449.809569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.809569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.809569 (E_RNA) where: Base-Base interactions energy: -304.625 where: short stacking energy: -137.805 Base-Backbone interact. energy: -0.001 local terms energy: -145.182935 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -447.427092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.427092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.427092 (E_RNA) where: Base-Base interactions energy: -308.984 where: short stacking energy: -135.462 Base-Backbone interact. energy: -0.762 local terms energy: -137.681112 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -438.610895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.610895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.610895 (E_RNA) where: Base-Base interactions energy: -295.192 where: short stacking energy: -139.269 Base-Backbone interact. energy: -0.281 local terms energy: -143.137807 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -44.465 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: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -429.392698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.392698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.392698 (E_RNA) where: Base-Base interactions energy: -278.195 where: short stacking energy: -123.559 Base-Backbone interact. energy: -0.882 local terms energy: -150.315507 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -45.324 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: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -417.422884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.422884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.422884 (E_RNA) where: Base-Base interactions energy: -290.670 where: short stacking energy: -122.234 Base-Backbone interact. energy: -0.247 local terms energy: -126.505814 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -32.028 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: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -421.464172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.464172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.464172 (E_RNA) where: Base-Base interactions energy: -280.466 where: short stacking energy: -124.352 Base-Backbone interact. energy: -0.100 local terms energy: -140.898441 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -229.683068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.683068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.683068 (E_RNA) where: Base-Base interactions energy: -132.698 where: short stacking energy: -71.883 Base-Backbone interact. energy: 1.021 local terms energy: -98.005623 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -10.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -235.554509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.554509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.554509 (E_RNA) where: Base-Base interactions energy: -139.982 where: short stacking energy: -65.633 Base-Backbone interact. energy: -0.071 local terms energy: -95.501829 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -11.825 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: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -190.339218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.339218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.339218 (E_RNA) where: Base-Base interactions energy: -92.570 where: short stacking energy: -48.548 Base-Backbone interact. energy: 0.985 local terms energy: -98.753922 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -6.495 tors. eta vs tors. theta energy: -9.287 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: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -199.069612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.069612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.069612 (E_RNA) where: Base-Base interactions energy: -119.179 where: short stacking energy: -53.265 Base-Backbone interact. energy: -0.530 local terms energy: -79.360858 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -4.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -446.244999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.244999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.244999 (E_RNA) where: Base-Base interactions energy: -310.301 where: short stacking energy: -139.886 Base-Backbone interact. energy: -0.694 local terms energy: -135.249752 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -36.410 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: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -444.167923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.167923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.167923 (E_RNA) where: Base-Base interactions energy: -311.522 where: short stacking energy: -127.699 Base-Backbone interact. energy: 1.515 local terms energy: -134.160219 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -443.536396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.536396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.536396 (E_RNA) where: Base-Base interactions energy: -296.144 where: short stacking energy: -129.373 Base-Backbone interact. energy: -0.127 local terms energy: -147.265720 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -41.675 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: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -439.489814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.489814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.489814 (E_RNA) where: Base-Base interactions energy: -302.552 where: short stacking energy: -134.962 Base-Backbone interact. energy: -0.524 local terms energy: -136.413837 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -422.960239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.960239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.960239 (E_RNA) where: Base-Base interactions energy: -296.128 where: short stacking energy: -137.054 Base-Backbone interact. energy: -0.105 local terms energy: -126.727413 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -422.473156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.473156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.473156 (E_RNA) where: Base-Base interactions energy: -284.905 where: short stacking energy: -130.639 Base-Backbone interact. energy: 0.188 local terms energy: -137.756344 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -43.898 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: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -273.622677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.622677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.622677 (E_RNA) where: Base-Base interactions energy: -170.288 where: short stacking energy: -93.935 Base-Backbone interact. energy: 0.885 local terms energy: -104.219907 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -20.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -263.425492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.425492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.425492 (E_RNA) where: Base-Base interactions energy: -155.529 where: short stacking energy: -92.730 Base-Backbone interact. energy: 0.883 local terms energy: -108.779721 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -17.888 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: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -179.209223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.209223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.209223 (E_RNA) where: Base-Base interactions energy: -95.443 where: short stacking energy: -48.303 Base-Backbone interact. energy: -0.127 local terms energy: -83.639948 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -1.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -235.525260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.525260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.525260 (E_RNA) where: Base-Base interactions energy: -145.247 where: short stacking energy: -61.809 Base-Backbone interact. energy: 0.384 local terms energy: -90.661819 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -5.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -453.050490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.050490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.050490 (E_RNA) where: Base-Base interactions energy: -314.698 where: short stacking energy: -134.077 Base-Backbone interact. energy: -0.997 local terms energy: -137.355624 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -13.747 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: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -440.011998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.011998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.011998 (E_RNA) where: Base-Base interactions energy: -308.741 where: short stacking energy: -129.494 Base-Backbone interact. energy: -0.999 local terms energy: -130.272255 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -31.250 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: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -441.294566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.294566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.294566 (E_RNA) where: Base-Base interactions energy: -295.606 where: short stacking energy: -137.706 Base-Backbone interact. energy: -0.112 local terms energy: -145.576753 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -438.866353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.866353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.866353 (E_RNA) where: Base-Base interactions energy: -298.144 where: short stacking energy: -137.095 Base-Backbone interact. energy: -0.802 local terms energy: -139.920422 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -420.558360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.558360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.558360 (E_RNA) where: Base-Base interactions energy: -283.219 where: short stacking energy: -129.924 Base-Backbone interact. energy: -0.085 local terms energy: -137.253772 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -415.504791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.504791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.504791 (E_RNA) where: Base-Base interactions energy: -276.484 where: short stacking energy: -118.362 Base-Backbone interact. energy: 1.211 local terms energy: -140.232125 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -21.359 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: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -248.442811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.442811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.442811 (E_RNA) where: Base-Base interactions energy: -139.172 where: short stacking energy: -79.351 Base-Backbone interact. energy: 0.189 local terms energy: -109.459965 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -19.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -229.650514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.650514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.650514 (E_RNA) where: Base-Base interactions energy: -139.067 where: short stacking energy: -74.143 Base-Backbone interact. energy: -0.720 local terms energy: -89.863084 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -13.232 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: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -227.148584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.148584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.148584 (E_RNA) where: Base-Base interactions energy: -135.871 where: short stacking energy: -69.183 Base-Backbone interact. energy: -0.331 local terms energy: -90.946185 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -12.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -161.059633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.059633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.059633 (E_RNA) where: Base-Base interactions energy: -79.332 where: short stacking energy: -35.328 Base-Backbone interact. energy: -1.010 local terms energy: -80.717501 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: 2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -460.216635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.216635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.216635 (E_RNA) where: Base-Base interactions energy: -307.994 where: short stacking energy: -129.968 Base-Backbone interact. energy: -1.305 local terms energy: -150.917089 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -36.762 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: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -463.240792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.240792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.240792 (E_RNA) where: Base-Base interactions energy: -317.260 where: short stacking energy: -144.593 Base-Backbone interact. energy: -0.690 local terms energy: -145.291061 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -427.874151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.874151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.874151 (E_RNA) where: Base-Base interactions energy: -294.659 where: short stacking energy: -132.700 Base-Backbone interact. energy: -0.154 local terms energy: -133.061003 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -31.085 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: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -421.568205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.568205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.568205 (E_RNA) where: Base-Base interactions energy: -286.627 where: short stacking energy: -135.925 Base-Backbone interact. energy: -0.078 local terms energy: -134.863453 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -40.096 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: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -447.537401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.537401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.537401 (E_RNA) where: Base-Base interactions energy: -309.561 where: short stacking energy: -145.979 Base-Backbone interact. energy: -0.253 local terms energy: -137.723172 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -39.292 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: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -408.773815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.773815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.773815 (E_RNA) where: Base-Base interactions energy: -270.172 where: short stacking energy: -119.402 Base-Backbone interact. energy: -0.363 local terms energy: -138.239026 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -230.162067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.162067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.162067 (E_RNA) where: Base-Base interactions energy: -129.127 where: short stacking energy: -69.872 Base-Backbone interact. energy: 1.166 local terms energy: -102.201085 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -10.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -219.108187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.108187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.108187 (E_RNA) where: Base-Base interactions energy: -124.016 where: short stacking energy: -73.249 Base-Backbone interact. energy: -0.350 local terms energy: -94.742529 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -14.061 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: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -189.711571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.711571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.711571 (E_RNA) where: Base-Base interactions energy: -112.109 where: short stacking energy: -46.270 Base-Backbone interact. energy: -1.671 local terms energy: -75.931534 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -2.007 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: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -133.147998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.147998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.147998 (E_RNA) where: Base-Base interactions energy: -43.231 where: short stacking energy: -43.231 Base-Backbone interact. energy: 1.161 local terms energy: -91.077329 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -5.250 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: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -468.993936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.993936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.993936 (E_RNA) where: Base-Base interactions energy: -323.786 where: short stacking energy: -133.322 Base-Backbone interact. energy: -0.566 local terms energy: -144.642264 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -36.363 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: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -438.159336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.159336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.159336 (E_RNA) where: Base-Base interactions energy: -299.733 where: short stacking energy: -143.959 Base-Backbone interact. energy: -0.217 local terms energy: -138.208659 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -429.740468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.740468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.740468 (E_RNA) where: Base-Base interactions energy: -289.687 where: short stacking energy: -132.478 Base-Backbone interact. energy: -0.587 local terms energy: -139.465957 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -433.007426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.007426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.007426 (E_RNA) where: Base-Base interactions energy: -311.594 where: short stacking energy: -128.438 Base-Backbone interact. energy: 5.388 local terms energy: -126.801441 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -40.044 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: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -408.131564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.131564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.131564 (E_RNA) where: Base-Base interactions energy: -286.702 where: short stacking energy: -130.863 Base-Backbone interact. energy: -0.101 local terms energy: -121.328749 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -431.187535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.187535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.187535 (E_RNA) where: Base-Base interactions energy: -293.775 where: short stacking energy: -129.016 Base-Backbone interact. energy: -0.023 local terms energy: -137.390389 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -36.265 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: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -271.705486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.705486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.705486 (E_RNA) where: Base-Base interactions energy: -155.373 where: short stacking energy: -91.693 Base-Backbone interact. energy: -1.761 local terms energy: -114.572060 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -208.148653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.148653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.148653 (E_RNA) where: Base-Base interactions energy: -130.440 where: short stacking energy: -61.247 Base-Backbone interact. energy: -1.024 local terms energy: -76.684563 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -8.712 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: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -207.750303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.750303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.750303 (E_RNA) where: Base-Base interactions energy: -115.189 where: short stacking energy: -62.856 Base-Backbone interact. energy: -0.852 local terms energy: -91.709203 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -127.099602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.099602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.099602 (E_RNA) where: Base-Base interactions energy: -37.542 where: short stacking energy: -33.421 Base-Backbone interact. energy: -1.104 local terms energy: -88.453447 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: 2.865 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: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -470.121844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.121844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.121844 (E_RNA) where: Base-Base interactions energy: -331.504 where: short stacking energy: -126.760 Base-Backbone interact. energy: 0.616 local terms energy: -139.233837 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -447.307143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.307143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.307143 (E_RNA) where: Base-Base interactions energy: -301.502 where: short stacking energy: -136.317 Base-Backbone interact. energy: -0.217 local terms energy: -145.588726 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -43.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -426.901361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.901361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.901361 (E_RNA) where: Base-Base interactions energy: -281.945 where: short stacking energy: -120.454 Base-Backbone interact. energy: -0.215 local terms energy: -144.740578 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -17.830 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: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -410.990479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.990479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.990479 (E_RNA) where: Base-Base interactions energy: -279.544 where: short stacking energy: -113.111 Base-Backbone interact. energy: -0.109 local terms energy: -131.338352 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -405.029122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.029122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.029122 (E_RNA) where: Base-Base interactions energy: -291.957 where: short stacking energy: -125.532 Base-Backbone interact. energy: -0.358 local terms energy: -112.713967 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -422.383494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.383494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.383494 (E_RNA) where: Base-Base interactions energy: -290.404 where: short stacking energy: -133.115 Base-Backbone interact. energy: -0.082 local terms energy: -131.896980 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -21.223 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: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -248.671945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.671945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.671945 (E_RNA) where: Base-Base interactions energy: -141.951 where: short stacking energy: -69.194 Base-Backbone interact. energy: -0.580 local terms energy: -106.141099 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -14.718 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: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -232.227761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.227761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.227761 (E_RNA) where: Base-Base interactions energy: -138.577 where: short stacking energy: -79.680 Base-Backbone interact. energy: -0.117 local terms energy: -93.534078 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -12.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -220.813553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.813553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.813553 (E_RNA) where: Base-Base interactions energy: -127.241 where: short stacking energy: -56.021 Base-Backbone interact. energy: -0.470 local terms energy: -93.101758 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -9.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -124.621742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.621742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.621742 (E_RNA) where: Base-Base interactions energy: -42.423 where: short stacking energy: -41.141 Base-Backbone interact. energy: -0.722 local terms energy: -81.476716 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -0.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -464.089449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.089449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.089449 (E_RNA) where: Base-Base interactions energy: -324.168 where: short stacking energy: -131.839 Base-Backbone interact. energy: -0.950 local terms energy: -138.971039 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -456.925213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.925213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.925213 (E_RNA) where: Base-Base interactions energy: -305.252 where: short stacking energy: -144.456 Base-Backbone interact. energy: -0.018 local terms energy: -151.655236 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -449.961619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.961619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.961619 (E_RNA) where: Base-Base interactions energy: -289.664 where: short stacking energy: -136.112 Base-Backbone interact. energy: -0.002 local terms energy: -160.295881 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -422.986035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.986035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.986035 (E_RNA) where: Base-Base interactions energy: -288.861 where: short stacking energy: -133.220 Base-Backbone interact. energy: -0.015 local terms energy: -134.110158 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -40.299 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: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -425.119237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.119237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.119237 (E_RNA) where: Base-Base interactions energy: -283.676 where: short stacking energy: -124.199 Base-Backbone interact. energy: -0.732 local terms energy: -140.711028 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -29.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -359.019460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.019460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.019460 (E_RNA) where: Base-Base interactions energy: -243.628 where: short stacking energy: -114.835 Base-Backbone interact. energy: 1.533 local terms energy: -116.924467 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -241.704777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.704777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.704777 (E_RNA) where: Base-Base interactions energy: -146.651 where: short stacking energy: -82.680 Base-Backbone interact. energy: 0.412 local terms energy: -95.465732 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -13.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -238.351532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.351532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.351532 (E_RNA) where: Base-Base interactions energy: -139.862 where: short stacking energy: -74.780 Base-Backbone interact. energy: -1.156 local terms energy: -97.333480 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -11.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -223.344801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.344801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.344801 (E_RNA) where: Base-Base interactions energy: -137.254 where: short stacking energy: -62.163 Base-Backbone interact. energy: -0.334 local terms energy: -85.756745 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -2.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -127.985866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.985866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.985866 (E_RNA) where: Base-Base interactions energy: -58.196 where: short stacking energy: -42.686 Base-Backbone interact. energy: -0.203 local terms energy: -69.586025 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: 3.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -472.060532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.060532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.060532 (E_RNA) where: Base-Base interactions energy: -326.512 where: short stacking energy: -140.253 Base-Backbone interact. energy: -0.346 local terms energy: -145.202598 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -35.038 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: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -457.182315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.182315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.182315 (E_RNA) where: Base-Base interactions energy: -304.431 where: short stacking energy: -145.647 Base-Backbone interact. energy: -0.005 local terms energy: -152.746061 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -441.305648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.305648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.305648 (E_RNA) where: Base-Base interactions energy: -296.081 where: short stacking energy: -136.503 Base-Backbone interact. energy: 0.379 local terms energy: -145.603708 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -435.381228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.381228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.381228 (E_RNA) where: Base-Base interactions energy: -295.539 where: short stacking energy: -123.613 Base-Backbone interact. energy: -0.197 local terms energy: -139.644995 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -18.938 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: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -433.524488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.524488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.524488 (E_RNA) where: Base-Base interactions energy: -292.719 where: short stacking energy: -125.057 Base-Backbone interact. energy: -0.099 local terms energy: -140.706502 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -43.774 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: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -373.531937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.531937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.531937 (E_RNA) where: Base-Base interactions energy: -255.729 where: short stacking energy: -113.097 Base-Backbone interact. energy: -0.159 local terms energy: -117.643917 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -23.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -251.712453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.712453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.712453 (E_RNA) where: Base-Base interactions energy: -153.926 where: short stacking energy: -72.383 Base-Backbone interact. energy: -0.961 local terms energy: -96.825387 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -11.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -224.325273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.325273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.325273 (E_RNA) where: Base-Base interactions energy: -141.622 where: short stacking energy: -64.226 Base-Backbone interact. energy: 0.676 local terms energy: -83.379580 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -228.989103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.989103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.989103 (E_RNA) where: Base-Base interactions energy: -120.059 where: short stacking energy: -63.504 Base-Backbone interact. energy: -0.404 local terms energy: -108.526252 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -12.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -127.143923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.143923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.143923 (E_RNA) where: Base-Base interactions energy: -52.165 where: short stacking energy: -38.154 Base-Backbone interact. energy: -0.974 local terms energy: -74.005355 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: 1.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -462.222692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.222692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.222692 (E_RNA) where: Base-Base interactions energy: -325.111 where: short stacking energy: -134.693 Base-Backbone interact. energy: -0.670 local terms energy: -136.442248 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -453.333588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.333588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.333588 (E_RNA) where: Base-Base interactions energy: -308.107 where: short stacking energy: -143.059 Base-Backbone interact. energy: 1.195 local terms energy: -146.421399 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -435.864743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.864743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.864743 (E_RNA) where: Base-Base interactions energy: -291.771 where: short stacking energy: -130.455 Base-Backbone interact. energy: -0.217 local terms energy: -143.877075 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -38.274 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: 344 Temperature: 1.050000 Total energy: -436.284181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.284181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.284181 (E_RNA) where: Base-Base interactions energy: -289.169 where: short stacking energy: -150.761 Base-Backbone interact. energy: -0.179 local terms energy: -146.936659 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -436.243329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.243329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.243329 (E_RNA) where: Base-Base interactions energy: -290.421 where: short stacking energy: -131.910 Base-Backbone interact. energy: -0.080 local terms energy: -145.742967 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -387.569680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.569680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.569680 (E_RNA) where: Base-Base interactions energy: -254.195 where: short stacking energy: -114.887 Base-Backbone interact. energy: -0.874 local terms energy: -132.500712 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -287.749724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.749724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.749724 (E_RNA) where: Base-Base interactions energy: -185.243 where: short stacking energy: -85.764 Base-Backbone interact. energy: 0.001 local terms energy: -102.507981 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -11.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -246.421940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.421940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.421940 (E_RNA) where: Base-Base interactions energy: -140.332 where: short stacking energy: -79.858 Base-Backbone interact. energy: -0.171 local terms energy: -105.918991 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -14.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -219.726330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.726330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.726330 (E_RNA) where: Base-Base interactions energy: -125.488 where: short stacking energy: -51.340 Base-Backbone interact. energy: -0.690 local terms energy: -93.548337 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -15.142 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: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -138.840237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.840237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.840237 (E_RNA) where: Base-Base interactions energy: -60.322 where: short stacking energy: -27.771 Base-Backbone interact. energy: -0.509 local terms energy: -78.009520 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: 5.276 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: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -472.446771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.446771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.446771 (E_RNA) where: Base-Base interactions energy: -320.745 where: short stacking energy: -133.862 Base-Backbone interact. energy: -0.266 local terms energy: -151.435901 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -458.624747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.624747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.624747 (E_RNA) where: Base-Base interactions energy: -303.137 where: short stacking energy: -139.834 Base-Backbone interact. energy: 0.392 local terms energy: -155.879725 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -45.253 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: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -461.614715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.614715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.614715 (E_RNA) where: Base-Base interactions energy: -309.362 where: short stacking energy: -143.481 Base-Backbone interact. energy: -0.170 local terms energy: -152.082742 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -441.441943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.441943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.441943 (E_RNA) where: Base-Base interactions energy: -292.322 where: short stacking energy: -143.839 Base-Backbone interact. energy: -0.029 local terms energy: -149.091220 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -421.755670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.755670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.755670 (E_RNA) where: Base-Base interactions energy: -283.593 where: short stacking energy: -126.514 Base-Backbone interact. energy: -0.125 local terms energy: -138.037513 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -43.885 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: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -385.566194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.566194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.566194 (E_RNA) where: Base-Base interactions energy: -268.888 where: short stacking energy: -116.730 Base-Backbone interact. energy: 0.162 local terms energy: -116.841121 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -30.889 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: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -267.771168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.771168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.771168 (E_RNA) where: Base-Base interactions energy: -162.659 where: short stacking energy: -61.210 Base-Backbone interact. energy: -1.247 local terms energy: -103.865907 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -8.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -227.555015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.555015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.555015 (E_RNA) where: Base-Base interactions energy: -128.356 where: short stacking energy: -70.668 Base-Backbone interact. energy: 1.827 local terms energy: -101.025519 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -11.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -219.053529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.053529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.053529 (E_RNA) where: Base-Base interactions energy: -128.303 where: short stacking energy: -68.491 Base-Backbone interact. energy: 0.504 local terms energy: -91.254341 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -11.115 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: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -141.950142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.950142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.950142 (E_RNA) where: Base-Base interactions energy: -54.943 where: short stacking energy: -53.667 Base-Backbone interact. energy: -0.324 local terms energy: -86.682369 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -7.098 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: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -475.776664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.776664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.776664 (E_RNA) where: Base-Base interactions energy: -317.114 where: short stacking energy: -147.588 Base-Backbone interact. energy: -0.055 local terms energy: -158.607765 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -451.150064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.150064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.150064 (E_RNA) where: Base-Base interactions energy: -310.733 where: short stacking energy: -122.488 Base-Backbone interact. energy: -0.815 local terms energy: -139.602156 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -34.374 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: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -444.527419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.527419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.527419 (E_RNA) where: Base-Base interactions energy: -299.936 where: short stacking energy: -125.998 Base-Backbone interact. energy: -0.096 local terms energy: -144.495397 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -451.136890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.136890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.136890 (E_RNA) where: Base-Base interactions energy: -309.519 where: short stacking energy: -138.784 Base-Backbone interact. energy: 0.059 local terms energy: -141.677096 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -402.011291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.011291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.011291 (E_RNA) where: Base-Base interactions energy: -277.740 where: short stacking energy: -133.483 Base-Backbone interact. energy: 0.156 local terms energy: -124.427415 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -413.477226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.477226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.477226 (E_RNA) where: Base-Base interactions energy: -279.720 where: short stacking energy: -123.601 Base-Backbone interact. energy: -0.123 local terms energy: -133.634365 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -284.990444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.990444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.990444 (E_RNA) where: Base-Base interactions energy: -180.394 where: short stacking energy: -84.065 Base-Backbone interact. energy: -0.152 local terms energy: -104.444836 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -12.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -243.423524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.423524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.423524 (E_RNA) where: Base-Base interactions energy: -137.339 where: short stacking energy: -64.988 Base-Backbone interact. energy: 0.421 local terms energy: -106.505846 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -18.425 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: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -213.392660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.392660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.392660 (E_RNA) where: Base-Base interactions energy: -120.334 where: short stacking energy: -58.034 Base-Backbone interact. energy: -1.160 local terms energy: -91.899262 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -9.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -130.276442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.276442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.276442 (E_RNA) where: Base-Base interactions energy: -53.354 where: short stacking energy: -48.983 Base-Backbone interact. energy: 1.827 local terms energy: -78.749231 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: 1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -461.231314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.231314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.231314 (E_RNA) where: Base-Base interactions energy: -314.811 where: short stacking energy: -142.303 Base-Backbone interact. energy: -0.071 local terms energy: -146.348690 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -46.143 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: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -461.088720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.088720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.088720 (E_RNA) where: Base-Base interactions energy: -315.693 where: short stacking energy: -141.119 Base-Backbone interact. energy: -0.707 local terms energy: -144.689109 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -40.693 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: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -444.871715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.871715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.871715 (E_RNA) where: Base-Base interactions energy: -307.922 where: short stacking energy: -123.863 Base-Backbone interact. energy: -0.283 local terms energy: -136.666034 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -38.702 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: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -437.395332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.395332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.395332 (E_RNA) where: Base-Base interactions energy: -289.981 where: short stacking energy: -135.081 Base-Backbone interact. energy: -1.476 local terms energy: -145.938664 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -411.447074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.447074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.447074 (E_RNA) where: Base-Base interactions energy: -285.315 where: short stacking energy: -124.228 Base-Backbone interact. energy: -0.270 local terms energy: -125.862618 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -407.106639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.106639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.106639 (E_RNA) where: Base-Base interactions energy: -277.621 where: short stacking energy: -118.515 Base-Backbone interact. energy: -0.130 local terms energy: -129.355850 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -313.279500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.279500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.279500 (E_RNA) where: Base-Base interactions energy: -190.962 where: short stacking energy: -91.916 Base-Backbone interact. energy: -0.237 local terms energy: -122.081279 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -22.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -252.319797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.319797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.319797 (E_RNA) where: Base-Base interactions energy: -149.407 where: short stacking energy: -63.158 Base-Backbone interact. energy: -1.125 local terms energy: -101.787436 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -8.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -250.894429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.894429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.894429 (E_RNA) where: Base-Base interactions energy: -144.393 where: short stacking energy: -62.501 Base-Backbone interact. energy: -0.303 local terms energy: -106.198464 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -10.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -138.849289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.849289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.849289 (E_RNA) where: Base-Base interactions energy: -59.387 where: short stacking energy: -45.477 Base-Backbone interact. energy: -0.483 local terms energy: -78.978843 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -456.899688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.899688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.899688 (E_RNA) where: Base-Base interactions energy: -308.257 where: short stacking energy: -145.536 Base-Backbone interact. energy: -0.073 local terms energy: -148.569503 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -445.914208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.914208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.914208 (E_RNA) where: Base-Base interactions energy: -303.269 where: short stacking energy: -128.309 Base-Backbone interact. energy: 0.141 local terms energy: -142.786281 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -37.738 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: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -419.235372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.235372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.235372 (E_RNA) where: Base-Base interactions energy: -283.704 where: short stacking energy: -125.663 Base-Backbone interact. energy: -0.161 local terms energy: -135.369759 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -32.348 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: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -437.352731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.352731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.352731 (E_RNA) where: Base-Base interactions energy: -304.464 where: short stacking energy: -127.908 Base-Backbone interact. energy: -0.579 local terms energy: -132.309096 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -20.779 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: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -415.075121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.075121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.075121 (E_RNA) where: Base-Base interactions energy: -280.564 where: short stacking energy: -134.813 Base-Backbone interact. energy: -0.120 local terms energy: -134.391043 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -37.986 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: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -400.816754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.816754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.816754 (E_RNA) where: Base-Base interactions energy: -247.680 where: short stacking energy: -111.498 Base-Backbone interact. energy: -2.204 local terms energy: -150.932590 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -38.168 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: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -291.490371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.490371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.490371 (E_RNA) where: Base-Base interactions energy: -185.787 where: short stacking energy: -88.319 Base-Backbone interact. energy: 1.308 local terms energy: -107.011338 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -18.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -252.369441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.369441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.369441 (E_RNA) where: Base-Base interactions energy: -150.486 where: short stacking energy: -83.493 Base-Backbone interact. energy: -0.129 local terms energy: -101.755049 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -212.264113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.264113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.264113 (E_RNA) where: Base-Base interactions energy: -121.511 where: short stacking energy: -58.279 Base-Backbone interact. energy: 1.290 local terms energy: -92.042777 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -4.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -184.038633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.038633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.038633 (E_RNA) where: Base-Base interactions energy: -93.631 where: short stacking energy: -52.615 Base-Backbone interact. energy: -0.338 local terms energy: -90.069258 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -461.273049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.273049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.273049 (E_RNA) where: Base-Base interactions energy: -308.158 where: short stacking energy: -150.311 Base-Backbone interact. energy: -0.350 local terms energy: -152.765301 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -421.164819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.164819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.164819 (E_RNA) where: Base-Base interactions energy: -284.879 where: short stacking energy: -122.565 Base-Backbone interact. energy: -0.120 local terms energy: -136.166247 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -38.602 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: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -441.203588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.203588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.203588 (E_RNA) where: Base-Base interactions energy: -304.617 where: short stacking energy: -139.810 Base-Backbone interact. energy: -0.105 local terms energy: -136.481087 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -40.558 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: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -437.711659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.711659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.711659 (E_RNA) where: Base-Base interactions energy: -307.969 where: short stacking energy: -124.254 Base-Backbone interact. energy: -0.458 local terms energy: -129.283826 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -32.094 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: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -427.666198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.666198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.666198 (E_RNA) where: Base-Base interactions energy: -291.867 where: short stacking energy: -129.421 Base-Backbone interact. energy: -0.202 local terms energy: -135.597322 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -400.946279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.946279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.946279 (E_RNA) where: Base-Base interactions energy: -273.984 where: short stacking energy: -114.030 Base-Backbone interact. energy: -0.293 local terms energy: -126.669200 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -34.315 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: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -308.356174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.356174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.356174 (E_RNA) where: Base-Base interactions energy: -196.909 where: short stacking energy: -90.148 Base-Backbone interact. energy: -0.068 local terms energy: -111.378770 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -27.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -241.329378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.329378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.329378 (E_RNA) where: Base-Base interactions energy: -146.541 where: short stacking energy: -68.290 Base-Backbone interact. energy: -0.251 local terms energy: -94.536742 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -9.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -230.776313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.776313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.776313 (E_RNA) where: Base-Base interactions energy: -140.202 where: short stacking energy: -74.540 Base-Backbone interact. energy: 1.109 local terms energy: -91.683599 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -10.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -135.221588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.221588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.221588 (E_RNA) where: Base-Base interactions energy: -52.079 where: short stacking energy: -52.079 Base-Backbone interact. energy: -0.259 local terms energy: -82.883209 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -10.942 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: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -453.488452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.488452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.488452 (E_RNA) where: Base-Base interactions energy: -301.681 where: short stacking energy: -140.063 Base-Backbone interact. energy: -0.011 local terms energy: -151.796214 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -431.366361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.366361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.366361 (E_RNA) where: Base-Base interactions energy: -295.450 where: short stacking energy: -137.643 Base-Backbone interact. energy: -0.013 local terms energy: -135.903266 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -36.630 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: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -451.556324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.556324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.556324 (E_RNA) where: Base-Base interactions energy: -311.604 where: short stacking energy: -140.824 Base-Backbone interact. energy: -0.109 local terms energy: -139.843045 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -438.216972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.216972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.216972 (E_RNA) where: Base-Base interactions energy: -298.208 where: short stacking energy: -121.700 Base-Backbone interact. energy: -0.982 local terms energy: -139.027252 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -34.266 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: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -426.918392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.918392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.918392 (E_RNA) where: Base-Base interactions energy: -294.027 where: short stacking energy: -124.912 Base-Backbone interact. energy: -0.626 local terms energy: -132.264576 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -395.081992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.081992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.081992 (E_RNA) where: Base-Base interactions energy: -257.663 where: short stacking energy: -120.997 Base-Backbone interact. energy: -0.112 local terms energy: -137.306854 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -270.874455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.874455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.874455 (E_RNA) where: Base-Base interactions energy: -166.414 where: short stacking energy: -73.805 Base-Backbone interact. energy: -0.211 local terms energy: -104.249042 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -12.831 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: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -257.651328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.651328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.651328 (E_RNA) where: Base-Base interactions energy: -159.340 where: short stacking energy: -91.722 Base-Backbone interact. energy: -0.616 local terms energy: -97.695672 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -19.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -191.782987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.782987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.782987 (E_RNA) where: Base-Base interactions energy: -105.785 where: short stacking energy: -64.515 Base-Backbone interact. energy: -0.228 local terms energy: -85.770316 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -8.758 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: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -139.005724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.005724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.005724 (E_RNA) where: Base-Base interactions energy: -66.283 where: short stacking energy: -43.063 Base-Backbone interact. energy: -0.107 local terms energy: -72.615316 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -0.439 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: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -465.045551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.045551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.045551 (E_RNA) where: Base-Base interactions energy: -310.737 where: short stacking energy: -156.786 Base-Backbone interact. energy: -0.004 local terms energy: -154.303916 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -439.974078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.974078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.974078 (E_RNA) where: Base-Base interactions energy: -296.408 where: short stacking energy: -128.833 Base-Backbone interact. energy: -0.178 local terms energy: -143.387489 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -38.988 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: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -420.585903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.585903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.585903 (E_RNA) where: Base-Base interactions energy: -286.136 where: short stacking energy: -133.777 Base-Backbone interact. energy: -0.029 local terms energy: -134.420611 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -431.410214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.410214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.410214 (E_RNA) where: Base-Base interactions energy: -299.558 where: short stacking energy: -110.338 Base-Backbone interact. energy: -0.568 local terms energy: -131.284043 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -30.963 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: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -435.536190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.536190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.536190 (E_RNA) where: Base-Base interactions energy: -296.863 where: short stacking energy: -133.635 Base-Backbone interact. energy: -0.020 local terms energy: -138.653483 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -42.228 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: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -405.041421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.041421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.041421 (E_RNA) where: Base-Base interactions energy: -269.713 where: short stacking energy: -118.890 Base-Backbone interact. energy: -0.053 local terms energy: -135.275329 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -35.606 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: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -280.039645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.039645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.039645 (E_RNA) where: Base-Base interactions energy: -174.037 where: short stacking energy: -78.120 Base-Backbone interact. energy: -0.318 local terms energy: -105.685065 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -11.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -256.611323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.611323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.611323 (E_RNA) where: Base-Base interactions energy: -148.790 where: short stacking energy: -83.477 Base-Backbone interact. energy: -0.550 local terms energy: -107.271599 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -18.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -222.621555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.621555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.621555 (E_RNA) where: Base-Base interactions energy: -130.197 where: short stacking energy: -74.102 Base-Backbone interact. energy: -0.470 local terms energy: -91.954226 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -6.826 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: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -130.776121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.776121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.776121 (E_RNA) where: Base-Base interactions energy: -61.660 where: short stacking energy: -44.660 Base-Backbone interact. energy: -0.098 local terms energy: -69.018244 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -6.303 tors. eta vs tors. theta energy: 0.703 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: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -454.893535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.893535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.893535 (E_RNA) where: Base-Base interactions energy: -304.588 where: short stacking energy: -140.487 Base-Backbone interact. energy: -0.403 local terms energy: -149.902000 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -41.276 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: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -457.283039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.283039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.283039 (E_RNA) where: Base-Base interactions energy: -305.949 where: short stacking energy: -145.058 Base-Backbone interact. energy: -0.029 local terms energy: -151.304783 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -445.132026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.132026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.132026 (E_RNA) where: Base-Base interactions energy: -308.475 where: short stacking energy: -132.141 Base-Backbone interact. energy: -0.593 local terms energy: -136.063383 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -406.350470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.350470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.350470 (E_RNA) where: Base-Base interactions energy: -277.522 where: short stacking energy: -125.717 Base-Backbone interact. energy: -0.481 local terms energy: -128.347506 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -429.484377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.484377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.484377 (E_RNA) where: Base-Base interactions energy: -291.567 where: short stacking energy: -134.789 Base-Backbone interact. energy: -0.175 local terms energy: -137.742527 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -18.461 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: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -390.426655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.426655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.426655 (E_RNA) where: Base-Base interactions energy: -267.336 where: short stacking energy: -111.887 Base-Backbone interact. energy: -0.188 local terms energy: -122.902547 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -278.053555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.053555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.053555 (E_RNA) where: Base-Base interactions energy: -181.247 where: short stacking energy: -86.974 Base-Backbone interact. energy: -0.446 local terms energy: -96.359936 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -14.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -248.091783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.091783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.091783 (E_RNA) where: Base-Base interactions energy: -141.921 where: short stacking energy: -69.323 Base-Backbone interact. energy: -1.119 local terms energy: -105.051617 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -11.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -232.017461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.017461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.017461 (E_RNA) where: Base-Base interactions energy: -131.963 where: short stacking energy: -74.823 Base-Backbone interact. energy: -0.339 local terms energy: -99.716212 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -14.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -133.768091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.768091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.768091 (E_RNA) where: Base-Base interactions energy: -56.114 where: short stacking energy: -38.294 Base-Backbone interact. energy: -0.770 local terms energy: -76.884127 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -7.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -462.374347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.374347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.374347 (E_RNA) where: Base-Base interactions energy: -311.812 where: short stacking energy: -139.035 Base-Backbone interact. energy: -0.249 local terms energy: -150.313282 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -453.214602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.214602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.214602 (E_RNA) where: Base-Base interactions energy: -298.629 where: short stacking energy: -142.221 Base-Backbone interact. energy: -0.058 local terms energy: -154.527083 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -45.375 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: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -445.938537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.938537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.938537 (E_RNA) where: Base-Base interactions energy: -306.677 where: short stacking energy: -117.274 Base-Backbone interact. energy: -1.000 local terms energy: -138.261780 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -34.030 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: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -439.347254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.347254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.347254 (E_RNA) where: Base-Base interactions energy: -295.991 where: short stacking energy: -134.569 Base-Backbone interact. energy: -0.249 local terms energy: -143.107547 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -388.624438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.624438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.624438 (E_RNA) where: Base-Base interactions energy: -260.238 where: short stacking energy: -115.916 Base-Backbone interact. energy: -0.037 local terms energy: -128.349846 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -405.766235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.766235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.766235 (E_RNA) where: Base-Base interactions energy: -279.083 where: short stacking energy: -126.733 Base-Backbone interact. energy: 0.737 local terms energy: -127.419799 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -274.161894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.161894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.161894 (E_RNA) where: Base-Base interactions energy: -173.560 where: short stacking energy: -86.246 Base-Backbone interact. energy: -0.603 local terms energy: -99.998850 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -7.399 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: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -240.516576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.516576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.516576 (E_RNA) where: Base-Base interactions energy: -152.548 where: short stacking energy: -71.022 Base-Backbone interact. energy: 6.379 local terms energy: -94.347965 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -14.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -225.810874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.810874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.810874 (E_RNA) where: Base-Base interactions energy: -142.305 where: short stacking energy: -71.063 Base-Backbone interact. energy: -0.654 local terms energy: -82.852015 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -8.498 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -14.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -143.244682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.244682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.244682 (E_RNA) where: Base-Base interactions energy: -56.685 where: short stacking energy: -52.307 Base-Backbone interact. energy: -0.417 local terms energy: -86.142653 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -10.101 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: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -454.265915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.265915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.265915 (E_RNA) where: Base-Base interactions energy: -306.740 where: short stacking energy: -145.854 Base-Backbone interact. energy: -0.046 local terms energy: -147.480206 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -437.348842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.348842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.348842 (E_RNA) where: Base-Base interactions energy: -295.001 where: short stacking energy: -131.410 Base-Backbone interact. energy: -1.305 local terms energy: -141.042667 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -22.786 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: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -441.173632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.173632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.173632 (E_RNA) where: Base-Base interactions energy: -299.478 where: short stacking energy: -136.779 Base-Backbone interact. energy: -0.257 local terms energy: -141.438808 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -438.777579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.777579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.777579 (E_RNA) where: Base-Base interactions energy: -313.480 where: short stacking energy: -115.707 Base-Backbone interact. energy: -0.119 local terms energy: -125.178617 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -30.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -421.986488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.986488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.986488 (E_RNA) where: Base-Base interactions energy: -289.609 where: short stacking energy: -127.313 Base-Backbone interact. energy: -0.528 local terms energy: -131.849511 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -38.222 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: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -414.659622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.659622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.659622 (E_RNA) where: Base-Base interactions energy: -279.090 where: short stacking energy: -116.440 Base-Backbone interact. energy: -1.026 local terms energy: -134.543000 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -288.943756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.943756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.943756 (E_RNA) where: Base-Base interactions energy: -183.203 where: short stacking energy: -84.652 Base-Backbone interact. energy: -2.134 local terms energy: -103.606713 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -13.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -212.451191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.451191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.451191 (E_RNA) where: Base-Base interactions energy: -126.983 where: short stacking energy: -50.769 Base-Backbone interact. energy: -0.505 local terms energy: -84.963306 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -10.346 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -8.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -210.930338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.930338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.930338 (E_RNA) where: Base-Base interactions energy: -118.232 where: short stacking energy: -54.680 Base-Backbone interact. energy: -0.287 local terms energy: -92.410963 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -3.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -133.873367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.873367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.873367 (E_RNA) where: Base-Base interactions energy: -53.781 where: short stacking energy: -42.924 Base-Backbone interact. energy: -0.378 local terms energy: -79.714632 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -4.733 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: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -467.012712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.012712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.012712 (E_RNA) where: Base-Base interactions energy: -312.513 where: short stacking energy: -151.868 Base-Backbone interact. energy: -0.005 local terms energy: -154.494493 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -443.383201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.383201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.383201 (E_RNA) where: Base-Base interactions energy: -290.579 where: short stacking energy: -127.807 Base-Backbone interact. energy: -0.218 local terms energy: -152.586356 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -443.761851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.761851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.761851 (E_RNA) where: Base-Base interactions energy: -304.663 where: short stacking energy: -134.818 Base-Backbone interact. energy: 0.371 local terms energy: -139.469518 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -444.276639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.276639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.276639 (E_RNA) where: Base-Base interactions energy: -314.806 where: short stacking energy: -136.393 Base-Backbone interact. energy: -0.573 local terms energy: -128.897633 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -36.854 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: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -429.281244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.281244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.281244 (E_RNA) where: Base-Base interactions energy: -297.497 where: short stacking energy: -137.382 Base-Backbone interact. energy: -0.538 local terms energy: -131.246495 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -409.701921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.701921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.701921 (E_RNA) where: Base-Base interactions energy: -283.746 where: short stacking energy: -123.821 Base-Backbone interact. energy: 0.175 local terms energy: -126.130620 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -35.144 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: 355 Temperature: 1.200000 Total energy: -296.843887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.843887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.843887 (E_RNA) where: Base-Base interactions energy: -191.352 where: short stacking energy: -98.778 Base-Backbone interact. energy: -0.314 local terms energy: -105.177604 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -0.575 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -267.038903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.038903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.038903 (E_RNA) where: Base-Base interactions energy: -158.233 where: short stacking energy: -79.110 Base-Backbone interact. energy: -0.520 local terms energy: -108.285640 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -17.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -198.705806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.705806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.705806 (E_RNA) where: Base-Base interactions energy: -116.113 where: short stacking energy: -56.077 Base-Backbone interact. energy: 1.959 local terms energy: -84.551450 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -6.854 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: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -124.312002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.312002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.312002 (E_RNA) where: Base-Base interactions energy: -38.188 where: short stacking energy: -33.262 Base-Backbone interact. energy: -0.215 local terms energy: -85.909267 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: 4.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -471.616373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.616373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.616373 (E_RNA) where: Base-Base interactions energy: -321.015 where: short stacking energy: -151.736 Base-Backbone interact. energy: -0.001 local terms energy: -150.599929 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -46.040 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: 356 Temperature: 0.950000 Total energy: -447.314477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.314477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.314477 (E_RNA) where: Base-Base interactions energy: -299.271 where: short stacking energy: -136.062 Base-Backbone interact. energy: -0.279 local terms energy: -147.764275 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -42.776 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: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -447.809276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.809276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.809276 (E_RNA) where: Base-Base interactions energy: -304.453 where: short stacking energy: -123.775 Base-Backbone interact. energy: -0.589 local terms energy: -142.767582 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -31.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -417.344998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.344998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.344998 (E_RNA) where: Base-Base interactions energy: -286.929 where: short stacking energy: -113.106 Base-Backbone interact. energy: -0.155 local terms energy: -130.261395 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -422.333190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.333190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.333190 (E_RNA) where: Base-Base interactions energy: -292.277 where: short stacking energy: -125.033 Base-Backbone interact. energy: -0.546 local terms energy: -129.509848 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -388.639988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.639988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.639988 (E_RNA) where: Base-Base interactions energy: -261.141 where: short stacking energy: -116.571 Base-Backbone interact. energy: -0.091 local terms energy: -127.407903 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -291.777098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.777098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.777098 (E_RNA) where: Base-Base interactions energy: -188.774 where: short stacking energy: -80.000 Base-Backbone interact. energy: -0.461 local terms energy: -102.541702 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -15.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -230.840860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.840860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.840860 (E_RNA) where: Base-Base interactions energy: -131.365 where: short stacking energy: -61.869 Base-Backbone interact. energy: -0.124 local terms energy: -99.351690 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -6.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -185.087563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.087563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.087563 (E_RNA) where: Base-Base interactions energy: -105.898 where: short stacking energy: -55.707 Base-Backbone interact. energy: 0.983 local terms energy: -80.172496 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -2.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -129.703123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.703123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.703123 (E_RNA) where: Base-Base interactions energy: -53.041 where: short stacking energy: -37.322 Base-Backbone interact. energy: 0.774 local terms energy: -77.435757 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: 5.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -472.402397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.402397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.402397 (E_RNA) where: Base-Base interactions energy: -309.075 where: short stacking energy: -150.248 Base-Backbone interact. energy: 1.553 local terms energy: -164.880412 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -454.597073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.597073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.597073 (E_RNA) where: Base-Base interactions energy: -306.212 where: short stacking energy: -138.557 Base-Backbone interact. energy: -0.185 local terms energy: -148.199852 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -43.735 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: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -448.230182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.230182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.230182 (E_RNA) where: Base-Base interactions energy: -309.748 where: short stacking energy: -122.799 Base-Backbone interact. energy: 0.668 local terms energy: -139.150591 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -422.556510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.556510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.556510 (E_RNA) where: Base-Base interactions energy: -276.526 where: short stacking energy: -121.892 Base-Backbone interact. energy: 0.029 local terms energy: -146.058990 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -389.217280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.217280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.217280 (E_RNA) where: Base-Base interactions energy: -256.863 where: short stacking energy: -122.622 Base-Backbone interact. energy: -1.022 local terms energy: -131.332856 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -32.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -341.049472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.049472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.049472 (E_RNA) where: Base-Base interactions energy: -241.613 where: short stacking energy: -98.672 Base-Backbone interact. energy: -1.001 local terms energy: -98.434930 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -18.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -272.978421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.978421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.978421 (E_RNA) where: Base-Base interactions energy: -177.682 where: short stacking energy: -76.364 Base-Backbone interact. energy: -0.547 local terms energy: -94.748901 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -10.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -234.591431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.591431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.591431 (E_RNA) where: Base-Base interactions energy: -124.243 where: short stacking energy: -67.974 Base-Backbone interact. energy: -0.714 local terms energy: -109.633985 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -15.290 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: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -182.825205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.825205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.825205 (E_RNA) where: Base-Base interactions energy: -101.286 where: short stacking energy: -50.642 Base-Backbone interact. energy: -0.273 local terms energy: -81.266381 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -3.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -133.116983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.116983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.116983 (E_RNA) where: Base-Base interactions energy: -53.567 where: short stacking energy: -49.950 Base-Backbone interact. energy: 0.027 local terms energy: -79.576790 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -5.554 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: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -460.277723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.277723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.277723 (E_RNA) where: Base-Base interactions energy: -314.218 where: short stacking energy: -150.189 Base-Backbone interact. energy: -0.024 local terms energy: -146.035733 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -451.539814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.539814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.539814 (E_RNA) where: Base-Base interactions energy: -305.599 where: short stacking energy: -140.574 Base-Backbone interact. energy: -0.128 local terms energy: -145.813085 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -434.828745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.828745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.828745 (E_RNA) where: Base-Base interactions energy: -289.453 where: short stacking energy: -139.160 Base-Backbone interact. energy: -0.155 local terms energy: -145.220210 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -433.854018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.854018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.854018 (E_RNA) where: Base-Base interactions energy: -300.050 where: short stacking energy: -120.529 Base-Backbone interact. energy: -1.040 local terms energy: -132.764126 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -21.376 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: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -408.591686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.591686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.591686 (E_RNA) where: Base-Base interactions energy: -289.318 where: short stacking energy: -123.111 Base-Backbone interact. energy: -0.898 local terms energy: -118.375945 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -28.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -394.049144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.049144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.049144 (E_RNA) where: Base-Base interactions energy: -255.577 where: short stacking energy: -118.685 Base-Backbone interact. energy: 0.789 local terms energy: -139.261278 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -294.448705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.448705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.448705 (E_RNA) where: Base-Base interactions energy: -187.644 where: short stacking energy: -76.540 Base-Backbone interact. energy: -0.332 local terms energy: -106.473414 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -264.241852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.241852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.241852 (E_RNA) where: Base-Base interactions energy: -162.917 where: short stacking energy: -74.867 Base-Backbone interact. energy: -0.245 local terms energy: -101.079056 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -11.810 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: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -182.798887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.798887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.798887 (E_RNA) where: Base-Base interactions energy: -96.980 where: short stacking energy: -52.199 Base-Backbone interact. energy: 0.009 local terms energy: -85.827594 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -0.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -131.527381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.527381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.527381 (E_RNA) where: Base-Base interactions energy: -48.606 where: short stacking energy: -41.906 Base-Backbone interact. energy: -0.592 local terms energy: -82.329479 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -4.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -456.676477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.676477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.676477 (E_RNA) where: Base-Base interactions energy: -311.914 where: short stacking energy: -132.659 Base-Backbone interact. energy: -0.189 local terms energy: -144.573518 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -41.733 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: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -459.964653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.964653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.964653 (E_RNA) where: Base-Base interactions energy: -307.346 where: short stacking energy: -142.704 Base-Backbone interact. energy: -1.288 local terms energy: -151.331425 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -439.555726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.555726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.555726 (E_RNA) where: Base-Base interactions energy: -299.432 where: short stacking energy: -135.940 Base-Backbone interact. energy: -0.973 local terms energy: -139.151025 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -450.764255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.764255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.764255 (E_RNA) where: Base-Base interactions energy: -314.241 where: short stacking energy: -122.745 Base-Backbone interact. energy: -0.238 local terms energy: -136.285342 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -416.374231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.374231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.374231 (E_RNA) where: Base-Base interactions energy: -286.367 where: short stacking energy: -116.445 Base-Backbone interact. energy: -0.408 local terms energy: -129.599259 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -31.753 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: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -399.522000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.522000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.522000 (E_RNA) where: Base-Base interactions energy: -278.289 where: short stacking energy: -108.897 Base-Backbone interact. energy: -0.651 local terms energy: -120.582174 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -314.500321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.500321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.500321 (E_RNA) where: Base-Base interactions energy: -198.441 where: short stacking energy: -84.426 Base-Backbone interact. energy: -1.135 local terms energy: -114.924389 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -20.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -206.920131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.920131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.920131 (E_RNA) where: Base-Base interactions energy: -128.860 where: short stacking energy: -60.034 Base-Backbone interact. energy: 4.190 local terms energy: -82.250842 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -3.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -232.452685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.452685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.452685 (E_RNA) where: Base-Base interactions energy: -112.474 where: short stacking energy: -59.519 Base-Backbone interact. energy: -0.341 local terms energy: -119.637453 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -14.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -129.250558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.250558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.250558 (E_RNA) where: Base-Base interactions energy: -46.625 where: short stacking energy: -42.951 Base-Backbone interact. energy: -0.315 local terms energy: -82.310236 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: 0.933 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: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -467.037900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.037900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.037900 (E_RNA) where: Base-Base interactions energy: -318.576 where: short stacking energy: -150.481 Base-Backbone interact. energy: -0.030 local terms energy: -148.431452 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -46.121 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: 360 Temperature: 0.950000 Total energy: -453.174715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.174715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.174715 (E_RNA) where: Base-Base interactions energy: -307.683 where: short stacking energy: -145.947 Base-Backbone interact. energy: -0.622 local terms energy: -144.869893 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -43.720 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: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -454.313107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.313107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.313107 (E_RNA) where: Base-Base interactions energy: -316.471 where: short stacking energy: -128.675 Base-Backbone interact. energy: 1.374 local terms energy: -139.215747 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -31.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -434.213539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.213539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.213539 (E_RNA) where: Base-Base interactions energy: -295.718 where: short stacking energy: -138.105 Base-Backbone interact. energy: -0.260 local terms energy: -138.235554 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -403.248589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.248589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.248589 (E_RNA) where: Base-Base interactions energy: -272.042 where: short stacking energy: -118.487 Base-Backbone interact. energy: -0.929 local terms energy: -130.277175 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -34.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -392.059561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.059561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.059561 (E_RNA) where: Base-Base interactions energy: -263.119 where: short stacking energy: -121.888 Base-Backbone interact. energy: -0.015 local terms energy: -128.925663 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -30.486 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: 360 Temperature: 1.200000 Total energy: -315.885120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.885120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.885120 (E_RNA) where: Base-Base interactions energy: -197.700 where: short stacking energy: -82.193 Base-Backbone interact. energy: -0.102 local terms energy: -118.083308 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -21.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -221.920644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.920644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.920644 (E_RNA) where: Base-Base interactions energy: -117.319 where: short stacking energy: -67.552 Base-Backbone interact. energy: -1.486 local terms energy: -103.115729 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -12.018 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: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -242.745989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.745989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.745989 (E_RNA) where: Base-Base interactions energy: -168.052 where: short stacking energy: -88.914 Base-Backbone interact. energy: 2.378 local terms energy: -77.071718 where: bonds (distance) C4'-P energy: -10.309 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -17.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -146.088570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.088570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.088570 (E_RNA) where: Base-Base interactions energy: -63.563 where: short stacking energy: -59.352 Base-Backbone interact. energy: 0.045 local terms energy: -82.570032 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -7.108 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: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -463.051594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.051594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.051594 (E_RNA) where: Base-Base interactions energy: -307.142 where: short stacking energy: -133.113 Base-Backbone interact. energy: -0.006 local terms energy: -155.903951 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -441.857857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.857857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.857857 (E_RNA) where: Base-Base interactions energy: -296.786 where: short stacking energy: -128.542 Base-Backbone interact. energy: -0.944 local terms energy: -144.128178 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -38.272 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: 361 Temperature: 1.000000 Total energy: -432.515604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.515604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.515604 (E_RNA) where: Base-Base interactions energy: -302.707 where: short stacking energy: -108.862 Base-Backbone interact. energy: -0.683 local terms energy: -129.125004 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -25.241 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: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -384.391788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.391788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.391788 (E_RNA) where: Base-Base interactions energy: -253.176 where: short stacking energy: -113.303 Base-Backbone interact. energy: -0.259 local terms energy: -130.957080 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -32.206 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: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -434.027575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.027575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.027575 (E_RNA) where: Base-Base interactions energy: -287.211 where: short stacking energy: -133.378 Base-Backbone interact. energy: -0.030 local terms energy: -146.786796 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -23.279 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: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -316.214030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.214030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.214030 (E_RNA) where: Base-Base interactions energy: -199.630 where: short stacking energy: -96.765 Base-Backbone interact. energy: 0.470 local terms energy: -117.054093 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -359.473944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.473944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.473944 (E_RNA) where: Base-Base interactions energy: -241.305 where: short stacking energy: -113.903 Base-Backbone interact. energy: -0.121 local terms energy: -118.048938 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -31.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -232.349950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.349950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.349950 (E_RNA) where: Base-Base interactions energy: -127.477 where: short stacking energy: -67.939 Base-Backbone interact. energy: -1.484 local terms energy: -103.388704 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -13.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -182.399679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.399679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.399679 (E_RNA) where: Base-Base interactions energy: -93.676 where: short stacking energy: -46.896 Base-Backbone interact. energy: 0.843 local terms energy: -89.566962 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -3.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -129.993272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.993272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.993272 (E_RNA) where: Base-Base interactions energy: -55.780 where: short stacking energy: -44.144 Base-Backbone interact. energy: -0.138 local terms energy: -74.074796 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -2.667 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: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -462.604703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.604703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.604703 (E_RNA) where: Base-Base interactions energy: -309.460 where: short stacking energy: -141.583 Base-Backbone interact. energy: -0.745 local terms energy: -152.400017 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -444.191617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.191617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.191617 (E_RNA) where: Base-Base interactions energy: -299.133 where: short stacking energy: -136.996 Base-Backbone interact. energy: -0.077 local terms energy: -144.981489 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -40.885 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: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -442.479902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.479902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.479902 (E_RNA) where: Base-Base interactions energy: -315.845 where: short stacking energy: -122.759 Base-Backbone interact. energy: -0.452 local terms energy: -126.183065 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -34.344 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: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -405.828804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.828804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.828804 (E_RNA) where: Base-Base interactions energy: -277.674 where: short stacking energy: -124.441 Base-Backbone interact. energy: 0.714 local terms energy: -128.868502 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -16.071 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: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -415.036457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.036457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.036457 (E_RNA) where: Base-Base interactions energy: -273.669 where: short stacking energy: -117.655 Base-Backbone interact. energy: -0.007 local terms energy: -141.360643 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -310.704363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.704363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.704363 (E_RNA) where: Base-Base interactions energy: -196.876 where: short stacking energy: -98.907 Base-Backbone interact. energy: 1.280 local terms energy: -115.108172 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -382.609553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.609553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.609553 (E_RNA) where: Base-Base interactions energy: -257.812 where: short stacking energy: -115.986 Base-Backbone interact. energy: -0.202 local terms energy: -124.595533 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -31.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -242.103040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.103040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.103040 (E_RNA) where: Base-Base interactions energy: -147.906 where: short stacking energy: -73.859 Base-Backbone interact. energy: -1.957 local terms energy: -92.240171 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -14.595 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: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -158.156523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.156523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.156523 (E_RNA) where: Base-Base interactions energy: -70.252 where: short stacking energy: -32.919 Base-Backbone interact. energy: -0.466 local terms energy: -87.438374 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: 2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -174.731674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.731674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.731674 (E_RNA) where: Base-Base interactions energy: -86.594 where: short stacking energy: -52.411 Base-Backbone interact. energy: -0.393 local terms energy: -87.744717 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -4.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -459.587880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.587880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.587880 (E_RNA) where: Base-Base interactions energy: -306.077 where: short stacking energy: -149.673 Base-Backbone interact. energy: -0.078 local terms energy: -153.432694 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -443.847297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.847297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.847297 (E_RNA) where: Base-Base interactions energy: -286.023 where: short stacking energy: -127.357 Base-Backbone interact. energy: -0.033 local terms energy: -157.791816 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -452.206419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.206419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.206419 (E_RNA) where: Base-Base interactions energy: -311.354 where: short stacking energy: -125.374 Base-Backbone interact. energy: -0.422 local terms energy: -140.430686 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -424.070654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.070654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.070654 (E_RNA) where: Base-Base interactions energy: -287.236 where: short stacking energy: -127.952 Base-Backbone interact. energy: -0.024 local terms energy: -136.809917 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -406.379818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.379818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.379818 (E_RNA) where: Base-Base interactions energy: -274.896 where: short stacking energy: -116.065 Base-Backbone interact. energy: -0.319 local terms energy: -131.164611 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -411.787818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.787818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.787818 (E_RNA) where: Base-Base interactions energy: -277.234 where: short stacking energy: -132.977 Base-Backbone interact. energy: -0.108 local terms energy: -134.446317 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -303.917554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.917554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.917554 (E_RNA) where: Base-Base interactions energy: -186.273 where: short stacking energy: -87.870 Base-Backbone interact. energy: -0.757 local terms energy: -116.887535 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -22.501 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: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -239.863203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.863203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.863203 (E_RNA) where: Base-Base interactions energy: -147.244 where: short stacking energy: -74.518 Base-Backbone interact. energy: -0.593 local terms energy: -92.025921 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -8.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -148.588132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.588132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.588132 (E_RNA) where: Base-Base interactions energy: -65.762 where: short stacking energy: -60.505 Base-Backbone interact. energy: 1.993 local terms energy: -84.819654 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -12.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -177.594787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.594787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.594787 (E_RNA) where: Base-Base interactions energy: -82.291 where: short stacking energy: -54.122 Base-Backbone interact. energy: -0.375 local terms energy: -94.928246 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -5.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -458.469558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.469558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.469558 (E_RNA) where: Base-Base interactions energy: -306.242 where: short stacking energy: -142.318 Base-Backbone interact. energy: -0.102 local terms energy: -152.126077 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -471.050330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.050330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.050330 (E_RNA) where: Base-Base interactions energy: -317.035 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.017 local terms energy: -153.998670 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -48.843 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: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -441.254206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.254206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.254206 (E_RNA) where: Base-Base interactions energy: -316.381 where: short stacking energy: -137.646 Base-Backbone interact. energy: 0.759 local terms energy: -125.632195 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -414.683357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.683357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.683357 (E_RNA) where: Base-Base interactions energy: -277.980 where: short stacking energy: -133.813 Base-Backbone interact. energy: 0.216 local terms energy: -136.919861 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -36.109 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: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -402.507670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.507670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.507670 (E_RNA) where: Base-Base interactions energy: -271.593 where: short stacking energy: -120.270 Base-Backbone interact. energy: -0.154 local terms energy: -130.760464 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -430.387656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.387656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.387656 (E_RNA) where: Base-Base interactions energy: -296.505 where: short stacking energy: -131.552 Base-Backbone interact. energy: -0.175 local terms energy: -133.708072 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -306.529309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.529309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.529309 (E_RNA) where: Base-Base interactions energy: -190.408 where: short stacking energy: -91.455 Base-Backbone interact. energy: -0.040 local terms energy: -116.080890 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -16.999 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: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -235.898309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.898309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.898309 (E_RNA) where: Base-Base interactions energy: -134.653 where: short stacking energy: -80.804 Base-Backbone interact. energy: 1.871 local terms energy: -103.116237 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -10.741 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: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -163.898221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.898221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.898221 (E_RNA) where: Base-Base interactions energy: -94.002 where: short stacking energy: -41.787 Base-Backbone interact. energy: 0.093 local terms energy: -69.989225 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: 4.399 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: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -130.278509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.278509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.278509 (E_RNA) where: Base-Base interactions energy: -45.670 where: short stacking energy: -39.786 Base-Backbone interact. energy: -0.347 local terms energy: -84.261552 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -8.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -466.564967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.564967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.564967 (E_RNA) where: Base-Base interactions energy: -311.731 where: short stacking energy: -149.447 Base-Backbone interact. energy: -0.008 local terms energy: -154.825829 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -45.310 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: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -453.464462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.464462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.464462 (E_RNA) where: Base-Base interactions energy: -315.567 where: short stacking energy: -137.387 Base-Backbone interact. energy: -1.612 local terms energy: -136.285384 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -433.684548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.684548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.684548 (E_RNA) where: Base-Base interactions energy: -295.673 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.029 local terms energy: -137.982658 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -44.532 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: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -415.303418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.303418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.303418 (E_RNA) where: Base-Base interactions energy: -279.060 where: short stacking energy: -132.195 Base-Backbone interact. energy: -0.496 local terms energy: -135.747569 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -41.667 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: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -414.816336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.816336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.816336 (E_RNA) where: Base-Base interactions energy: -275.732 where: short stacking energy: -133.567 Base-Backbone interact. energy: -0.284 local terms energy: -138.800955 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -40.698 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: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -419.935365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.935365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.935365 (E_RNA) where: Base-Base interactions energy: -291.671 where: short stacking energy: -120.905 Base-Backbone interact. energy: -0.671 local terms energy: -127.593895 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -32.626 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: 365 Temperature: 1.200000 Total energy: -315.248100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.248100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.248100 (E_RNA) where: Base-Base interactions energy: -199.308 where: short stacking energy: -89.870 Base-Backbone interact. energy: -0.182 local terms energy: -115.757610 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -224.102754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.102754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.102754 (E_RNA) where: Base-Base interactions energy: -130.570 where: short stacking energy: -75.154 Base-Backbone interact. energy: -1.071 local terms energy: -92.461795 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: -9.168 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: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -153.398486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.398486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.398486 (E_RNA) where: Base-Base interactions energy: -80.657 where: short stacking energy: -52.444 Base-Backbone interact. energy: 0.182 local terms energy: -72.923353 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -123.590947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.590947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.590947 (E_RNA) where: Base-Base interactions energy: -37.564 where: short stacking energy: -34.331 Base-Backbone interact. energy: -0.817 local terms energy: -85.210290 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: 9.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -454.359736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.359736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.359736 (E_RNA) where: Base-Base interactions energy: -315.814 where: short stacking energy: -149.973 Base-Backbone interact. energy: -0.107 local terms energy: -138.438843 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -451.180682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.180682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.180682 (E_RNA) where: Base-Base interactions energy: -306.182 where: short stacking energy: -123.249 Base-Backbone interact. energy: -0.266 local terms energy: -144.732858 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -32.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -437.916216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.916216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.916216 (E_RNA) where: Base-Base interactions energy: -288.978 where: short stacking energy: -127.908 Base-Backbone interact. energy: 1.559 local terms energy: -150.496486 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -40.758 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: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -418.894727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.894727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.894727 (E_RNA) where: Base-Base interactions energy: -279.717 where: short stacking energy: -122.672 Base-Backbone interact. energy: -0.770 local terms energy: -138.407557 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -32.493 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: 366 Temperature: 1.100000 Total energy: -408.068425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.068425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.068425 (E_RNA) where: Base-Base interactions energy: -269.116 where: short stacking energy: -127.990 Base-Backbone interact. energy: -0.131 local terms energy: -138.821083 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -397.730107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.730107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.730107 (E_RNA) where: Base-Base interactions energy: -263.485 where: short stacking energy: -121.604 Base-Backbone interact. energy: -0.894 local terms energy: -133.351118 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -327.233671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.233671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.233671 (E_RNA) where: Base-Base interactions energy: -218.905 where: short stacking energy: -100.761 Base-Backbone interact. energy: -0.405 local terms energy: -107.924037 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -28.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -234.138432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.138432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.138432 (E_RNA) where: Base-Base interactions energy: -143.032 where: short stacking energy: -79.325 Base-Backbone interact. energy: 0.180 local terms energy: -91.285803 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -8.873 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: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -138.638192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.638192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.638192 (E_RNA) where: Base-Base interactions energy: -37.980 where: short stacking energy: -35.386 Base-Backbone interact. energy: -0.630 local terms energy: -100.028528 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -16.338 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: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -157.881049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.881049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.881049 (E_RNA) where: Base-Base interactions energy: -66.548 where: short stacking energy: -55.290 Base-Backbone interact. energy: -0.365 local terms energy: -90.967967 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -9.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -462.686677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.686677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.686677 (E_RNA) where: Base-Base interactions energy: -312.296 where: short stacking energy: -139.648 Base-Backbone interact. energy: -0.107 local terms energy: -150.284150 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -22.162 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: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -450.023193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.023193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.023193 (E_RNA) where: Base-Base interactions energy: -298.386 where: short stacking energy: -142.459 Base-Backbone interact. energy: -0.172 local terms energy: -151.465691 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -430.817313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.817313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.817313 (E_RNA) where: Base-Base interactions energy: -308.324 where: short stacking energy: -134.533 Base-Backbone interact. energy: 2.002 local terms energy: -124.495248 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -428.124074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.124074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.124074 (E_RNA) where: Base-Base interactions energy: -285.420 where: short stacking energy: -120.885 Base-Backbone interact. energy: -0.344 local terms energy: -142.360600 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -36.390 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: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -421.148430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.148430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.148430 (E_RNA) where: Base-Base interactions energy: -282.444 where: short stacking energy: -128.178 Base-Backbone interact. energy: -0.121 local terms energy: -138.584095 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -414.745871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.745871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.745871 (E_RNA) where: Base-Base interactions energy: -283.768 where: short stacking energy: -122.307 Base-Backbone interact. energy: 0.269 local terms energy: -131.246608 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -333.331034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.331034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.331034 (E_RNA) where: Base-Base interactions energy: -215.347 where: short stacking energy: -97.862 Base-Backbone interact. energy: -1.176 local terms energy: -116.807842 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -26.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -274.024338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.024338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.024338 (E_RNA) where: Base-Base interactions energy: -160.895 where: short stacking energy: -65.474 Base-Backbone interact. energy: -0.760 local terms energy: -112.369850 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -11.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -141.528615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.528615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.528615 (E_RNA) where: Base-Base interactions energy: -62.251 where: short stacking energy: -38.385 Base-Backbone interact. energy: -0.583 local terms energy: -78.695502 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: 2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -160.580322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.580322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.580322 (E_RNA) where: Base-Base interactions energy: -93.284 where: short stacking energy: -49.571 Base-Backbone interact. energy: 0.411 local terms energy: -67.707104 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: 1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -467.778783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.778783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.778783 (E_RNA) where: Base-Base interactions energy: -303.559 where: short stacking energy: -140.603 Base-Backbone interact. energy: -0.008 local terms energy: -164.211760 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -464.923179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.923179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.923179 (E_RNA) where: Base-Base interactions energy: -312.757 where: short stacking energy: -137.330 Base-Backbone interact. energy: 0.180 local terms energy: -152.346907 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -445.470234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.470234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.470234 (E_RNA) where: Base-Base interactions energy: -297.804 where: short stacking energy: -138.702 Base-Backbone interact. energy: -2.674 local terms energy: -144.993048 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -418.540293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.540293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.540293 (E_RNA) where: Base-Base interactions energy: -290.567 where: short stacking energy: -113.246 Base-Backbone interact. energy: -0.226 local terms energy: -127.747676 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -23.555 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: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -433.587395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.587395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.587395 (E_RNA) where: Base-Base interactions energy: -290.602 where: short stacking energy: -121.876 Base-Backbone interact. energy: -0.394 local terms energy: -142.591281 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -424.183557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.183557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.183557 (E_RNA) where: Base-Base interactions energy: -289.815 where: short stacking energy: -114.564 Base-Backbone interact. energy: 1.703 local terms energy: -136.071164 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -356.902977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.902977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.902977 (E_RNA) where: Base-Base interactions energy: -232.586 where: short stacking energy: -100.035 Base-Backbone interact. energy: 0.806 local terms energy: -125.123364 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -31.171 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: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -284.412979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.412979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.412979 (E_RNA) where: Base-Base interactions energy: -186.795 where: short stacking energy: -72.641 Base-Backbone interact. energy: -0.281 local terms energy: -97.337100 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -9.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -138.766280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.766280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.766280 (E_RNA) where: Base-Base interactions energy: -58.195 where: short stacking energy: -58.195 Base-Backbone interact. energy: -0.366 local terms energy: -80.204922 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: 1.007 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: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -149.344745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.344745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.344745 (E_RNA) where: Base-Base interactions energy: -73.311 where: short stacking energy: -53.862 Base-Backbone interact. energy: -0.117 local terms energy: -75.917040 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -8.484 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: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -456.390730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.390730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.390730 (E_RNA) where: Base-Base interactions energy: -306.023 where: short stacking energy: -141.478 Base-Backbone interact. energy: -0.010 local terms energy: -150.357080 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -448.350392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.350392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.350392 (E_RNA) where: Base-Base interactions energy: -292.908 where: short stacking energy: -135.063 Base-Backbone interact. energy: 0.273 local terms energy: -155.715563 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -442.512949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.512949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.512949 (E_RNA) where: Base-Base interactions energy: -300.104 where: short stacking energy: -143.916 Base-Backbone interact. energy: -0.006 local terms energy: -142.402960 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -44.210 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: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -429.291009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.291009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.291009 (E_RNA) where: Base-Base interactions energy: -295.640 where: short stacking energy: -110.452 Base-Backbone interact. energy: 0.481 local terms energy: -134.131931 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -30.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -429.365502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.365502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.365502 (E_RNA) where: Base-Base interactions energy: -289.035 where: short stacking energy: -131.844 Base-Backbone interact. energy: 1.349 local terms energy: -141.679537 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -404.067778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.067778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.067778 (E_RNA) where: Base-Base interactions energy: -285.883 where: short stacking energy: -116.256 Base-Backbone interact. energy: 0.349 local terms energy: -118.533342 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -27.438 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: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -350.108201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.108201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.108201 (E_RNA) where: Base-Base interactions energy: -225.862 where: short stacking energy: -99.385 Base-Backbone interact. energy: -1.421 local terms energy: -122.825301 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -287.520456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.520456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.520456 (E_RNA) where: Base-Base interactions energy: -181.781 where: short stacking energy: -90.343 Base-Backbone interact. energy: -0.972 local terms energy: -104.767003 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -20.903 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: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -147.852255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.852255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.852255 (E_RNA) where: Base-Base interactions energy: -66.568 where: short stacking energy: -48.900 Base-Backbone interact. energy: -1.255 local terms energy: -80.029459 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: 3.661 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: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -143.843041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.843041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.843041 (E_RNA) where: Base-Base interactions energy: -49.749 where: short stacking energy: -37.079 Base-Backbone interact. energy: -0.512 local terms energy: -93.581451 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -0.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -447.846556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.846556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.846556 (E_RNA) where: Base-Base interactions energy: -298.217 where: short stacking energy: -142.351 Base-Backbone interact. energy: -0.148 local terms energy: -149.481638 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -23.461 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: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -438.886518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.886518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.886518 (E_RNA) where: Base-Base interactions energy: -297.209 where: short stacking energy: -132.600 Base-Backbone interact. energy: -0.105 local terms energy: -141.571738 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -452.143866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.143866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.143866 (E_RNA) where: Base-Base interactions energy: -303.628 where: short stacking energy: -129.216 Base-Backbone interact. energy: -0.477 local terms energy: -148.038731 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -429.582914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.582914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.582914 (E_RNA) where: Base-Base interactions energy: -296.989 where: short stacking energy: -129.394 Base-Backbone interact. energy: 0.128 local terms energy: -132.722147 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -436.388163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.388163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.388163 (E_RNA) where: Base-Base interactions energy: -295.591 where: short stacking energy: -131.960 Base-Backbone interact. energy: -0.177 local terms energy: -140.619950 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -403.583218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.583218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.583218 (E_RNA) where: Base-Base interactions energy: -274.454 where: short stacking energy: -115.497 Base-Backbone interact. energy: -0.541 local terms energy: -128.587605 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -31.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -402.023781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.023781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.023781 (E_RNA) where: Base-Base interactions energy: -267.271 where: short stacking energy: -116.677 Base-Backbone interact. energy: -0.026 local terms energy: -134.726599 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -295.912936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.912936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.912936 (E_RNA) where: Base-Base interactions energy: -186.121 where: short stacking energy: -87.505 Base-Backbone interact. energy: -0.694 local terms energy: -109.098002 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -15.641 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: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -135.506303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.506303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.506303 (E_RNA) where: Base-Base interactions energy: -53.013 where: short stacking energy: -45.464 Base-Backbone interact. energy: -0.253 local terms energy: -82.240302 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: 0.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -121.558212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.558212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.558212 (E_RNA) where: Base-Base interactions energy: -46.424 where: short stacking energy: -35.668 Base-Backbone interact. energy: -2.805 local terms energy: -72.328558 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: 2.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -449.972942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.972942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.972942 (E_RNA) where: Base-Base interactions energy: -309.083 where: short stacking energy: -130.181 Base-Backbone interact. energy: -0.154 local terms energy: -140.736492 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -450.743757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.743757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.743757 (E_RNA) where: Base-Base interactions energy: -309.716 where: short stacking energy: -128.110 Base-Backbone interact. energy: -0.251 local terms energy: -140.777068 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -33.491 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: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -431.861407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.861407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.861407 (E_RNA) where: Base-Base interactions energy: -292.580 where: short stacking energy: -131.669 Base-Backbone interact. energy: -0.741 local terms energy: -138.540279 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -35.858 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: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -461.317759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.317759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.317759 (E_RNA) where: Base-Base interactions energy: -304.462 where: short stacking energy: -141.385 Base-Backbone interact. energy: -0.000 local terms energy: -156.855679 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -430.981037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.981037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.981037 (E_RNA) where: Base-Base interactions energy: -287.442 where: short stacking energy: -123.771 Base-Backbone interact. energy: -0.360 local terms energy: -143.179982 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -412.634807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.634807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.634807 (E_RNA) where: Base-Base interactions energy: -282.115 where: short stacking energy: -124.674 Base-Backbone interact. energy: -0.283 local terms energy: -130.236629 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -31.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -403.366448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.366448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.366448 (E_RNA) where: Base-Base interactions energy: -273.498 where: short stacking energy: -125.505 Base-Backbone interact. energy: -0.014 local terms energy: -129.854690 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -38.859 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: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -267.513717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.513717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.513717 (E_RNA) where: Base-Base interactions energy: -160.981 where: short stacking energy: -84.280 Base-Backbone interact. energy: -0.491 local terms energy: -106.041616 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -17.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -132.738028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.738028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.738028 (E_RNA) where: Base-Base interactions energy: -48.309 where: short stacking energy: -45.105 Base-Backbone interact. energy: -0.291 local terms energy: -84.137764 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -0.851 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: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -136.528630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.528630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.528630 (E_RNA) where: Base-Base interactions energy: -59.388 where: short stacking energy: -43.711 Base-Backbone interact. energy: -1.198 local terms energy: -75.943303 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: 1.195 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: 372 Temperature: 0.900000 Total energy: -460.189023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.189023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.189023 (E_RNA) where: Base-Base interactions energy: -312.752 where: short stacking energy: -141.037 Base-Backbone interact. energy: -0.862 local terms energy: -146.574588 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -40.069 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: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -452.229548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.229548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.229548 (E_RNA) where: Base-Base interactions energy: -317.251 where: short stacking energy: -132.949 Base-Backbone interact. energy: 1.593 local terms energy: -136.571850 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -438.010335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.010335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.010335 (E_RNA) where: Base-Base interactions energy: -287.308 where: short stacking energy: -129.605 Base-Backbone interact. energy: -0.355 local terms energy: -150.347595 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -440.291384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.291384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.291384 (E_RNA) where: Base-Base interactions energy: -291.498 where: short stacking energy: -140.201 Base-Backbone interact. energy: -0.069 local terms energy: -148.723884 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -433.290659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.290659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.290659 (E_RNA) where: Base-Base interactions energy: -288.760 where: short stacking energy: -122.200 Base-Backbone interact. energy: -1.426 local terms energy: -143.104732 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -408.921623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.921623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.921623 (E_RNA) where: Base-Base interactions energy: -283.531 where: short stacking energy: -119.636 Base-Backbone interact. energy: -0.056 local terms energy: -125.334315 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -395.837839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.837839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.837839 (E_RNA) where: Base-Base interactions energy: -263.935 where: short stacking energy: -120.511 Base-Backbone interact. energy: -0.082 local terms energy: -131.820257 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -271.077698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.077698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.077698 (E_RNA) where: Base-Base interactions energy: -171.905 where: short stacking energy: -75.704 Base-Backbone interact. energy: -0.502 local terms energy: -98.670085 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -10.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -142.230306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.230306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.230306 (E_RNA) where: Base-Base interactions energy: -61.011 where: short stacking energy: -40.816 Base-Backbone interact. energy: -0.640 local terms energy: -80.579889 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: 10.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -139.490971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.490971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.490971 (E_RNA) where: Base-Base interactions energy: -68.190 where: short stacking energy: -52.790 Base-Backbone interact. energy: -0.274 local terms energy: -71.026336 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -5.572 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: 373 Temperature: 0.900000 Total energy: -465.959638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.959638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.959638 (E_RNA) where: Base-Base interactions energy: -322.101 where: short stacking energy: -137.128 Base-Backbone interact. energy: -0.561 local terms energy: -143.298249 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -449.535173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.535173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.535173 (E_RNA) where: Base-Base interactions energy: -298.443 where: short stacking energy: -134.476 Base-Backbone interact. energy: -0.239 local terms energy: -150.853015 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -445.135880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.135880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.135880 (E_RNA) where: Base-Base interactions energy: -315.220 where: short stacking energy: -120.978 Base-Backbone interact. energy: 0.022 local terms energy: -129.938010 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -430.225293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.225293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.225293 (E_RNA) where: Base-Base interactions energy: -290.396 where: short stacking energy: -143.322 Base-Backbone interact. energy: -0.124 local terms energy: -139.705370 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -437.110089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.110089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.110089 (E_RNA) where: Base-Base interactions energy: -300.582 where: short stacking energy: -138.226 Base-Backbone interact. energy: -0.456 local terms energy: -136.072491 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -46.079 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: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -412.053198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.053198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.053198 (E_RNA) where: Base-Base interactions energy: -281.676 where: short stacking energy: -124.706 Base-Backbone interact. energy: -0.432 local terms energy: -129.945781 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -41.754 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: 373 Temperature: 1.200000 Total energy: -401.763499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.763499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.763499 (E_RNA) where: Base-Base interactions energy: -273.016 where: short stacking energy: -127.549 Base-Backbone interact. energy: -0.294 local terms energy: -128.453906 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -278.844140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.844140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.844140 (E_RNA) where: Base-Base interactions energy: -173.659 where: short stacking energy: -82.684 Base-Backbone interact. energy: -0.064 local terms energy: -105.121707 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -127.075580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.075580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.075580 (E_RNA) where: Base-Base interactions energy: -40.278 where: short stacking energy: -39.406 Base-Backbone interact. energy: -0.336 local terms energy: -86.462408 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: 1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -122.282360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.282360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.282360 (E_RNA) where: Base-Base interactions energy: -46.109 where: short stacking energy: -46.109 Base-Backbone interact. energy: 1.512 local terms energy: -77.685358 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: 5.408 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: 374 Temperature: 0.900000 Total energy: -465.934409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.934409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.934409 (E_RNA) where: Base-Base interactions energy: -321.127 where: short stacking energy: -143.674 Base-Backbone interact. energy: 1.792 local terms energy: -146.598724 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -37.859 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: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -448.037618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.037618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.037618 (E_RNA) where: Base-Base interactions energy: -301.354 where: short stacking energy: -132.451 Base-Backbone interact. energy: -0.446 local terms energy: -146.237743 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -452.805411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.805411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.805411 (E_RNA) where: Base-Base interactions energy: -318.079 where: short stacking energy: -126.754 Base-Backbone interact. energy: -0.526 local terms energy: -134.200368 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -439.411027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.411027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.411027 (E_RNA) where: Base-Base interactions energy: -289.560 where: short stacking energy: -144.618 Base-Backbone interact. energy: -0.474 local terms energy: -149.376670 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -442.159407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.159407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.159407 (E_RNA) where: Base-Base interactions energy: -300.679 where: short stacking energy: -136.943 Base-Backbone interact. energy: -0.026 local terms energy: -141.453627 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -404.947178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.947178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.947178 (E_RNA) where: Base-Base interactions energy: -279.670 where: short stacking energy: -129.835 Base-Backbone interact. energy: -0.303 local terms energy: -124.974161 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -37.345 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: 374 Temperature: 1.200000 Total energy: -383.663165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.663165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.663165 (E_RNA) where: Base-Base interactions energy: -250.561 where: short stacking energy: -113.885 Base-Backbone interact. energy: -0.077 local terms energy: -133.024473 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -277.758676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.758676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.758676 (E_RNA) where: Base-Base interactions energy: -173.377 where: short stacking energy: -85.761 Base-Backbone interact. energy: 1.258 local terms energy: -105.639032 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -18.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -148.918983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.918983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.918983 (E_RNA) where: Base-Base interactions energy: -57.824 where: short stacking energy: -43.888 Base-Backbone interact. energy: -0.480 local terms energy: -90.614739 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -7.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -134.092918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.092918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.092918 (E_RNA) where: Base-Base interactions energy: -56.003 where: short stacking energy: -29.847 Base-Backbone interact. energy: 0.864 local terms energy: -78.954751 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: 3.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -470.500509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.500509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.500509 (E_RNA) where: Base-Base interactions energy: -332.648 where: short stacking energy: -140.767 Base-Backbone interact. energy: -0.261 local terms energy: -137.591416 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -15.839 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: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -452.481848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.481848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.481848 (E_RNA) where: Base-Base interactions energy: -302.737 where: short stacking energy: -143.096 Base-Backbone interact. energy: -0.244 local terms energy: -149.500852 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -453.785448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.785448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.785448 (E_RNA) where: Base-Base interactions energy: -320.977 where: short stacking energy: -129.730 Base-Backbone interact. energy: 0.614 local terms energy: -133.421795 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -434.326963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.326963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.326963 (E_RNA) where: Base-Base interactions energy: -304.897 where: short stacking energy: -139.327 Base-Backbone interact. energy: -0.111 local terms energy: -129.319186 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -42.584 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: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -427.590316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.590316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.590316 (E_RNA) where: Base-Base interactions energy: -300.331 where: short stacking energy: -138.100 Base-Backbone interact. energy: -0.715 local terms energy: -126.544435 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -440.507379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.507379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.507379 (E_RNA) where: Base-Base interactions energy: -300.391 where: short stacking energy: -139.041 Base-Backbone interact. energy: -0.090 local terms energy: -140.025615 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -411.025541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.025541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.025541 (E_RNA) where: Base-Base interactions energy: -274.043 where: short stacking energy: -131.259 Base-Backbone interact. energy: -0.032 local terms energy: -136.950307 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -37.131 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: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -287.370641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.370641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.370641 (E_RNA) where: Base-Base interactions energy: -186.694 where: short stacking energy: -79.817 Base-Backbone interact. energy: -0.005 local terms energy: -100.671588 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -13.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -155.061181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.061181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.061181 (E_RNA) where: Base-Base interactions energy: -65.791 where: short stacking energy: -64.557 Base-Backbone interact. energy: -0.118 local terms energy: -89.152743 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -6.530 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: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -154.253711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.253711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.253711 (E_RNA) where: Base-Base interactions energy: -77.659 where: short stacking energy: -55.974 Base-Backbone interact. energy: -0.279 local terms energy: -76.315744 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: 0.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -465.543413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.543413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.543413 (E_RNA) where: Base-Base interactions energy: -306.837 where: short stacking energy: -144.505 Base-Backbone interact. energy: -0.127 local terms energy: -158.579600 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -456.860704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.860704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.860704 (E_RNA) where: Base-Base interactions energy: -316.244 where: short stacking energy: -138.438 Base-Backbone interact. energy: -1.011 local terms energy: -139.606262 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -430.536559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.536559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.536559 (E_RNA) where: Base-Base interactions energy: -287.336 where: short stacking energy: -131.388 Base-Backbone interact. energy: -0.198 local terms energy: -143.001805 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -41.427 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: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -426.455287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.455287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.455287 (E_RNA) where: Base-Base interactions energy: -296.376 where: short stacking energy: -120.629 Base-Backbone interact. energy: -0.755 local terms energy: -129.325038 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -29.995 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: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -436.681176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.681176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.681176 (E_RNA) where: Base-Base interactions energy: -291.086 where: short stacking energy: -132.710 Base-Backbone interact. energy: -0.174 local terms energy: -145.421040 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -408.259534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.259534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.259534 (E_RNA) where: Base-Base interactions energy: -273.724 where: short stacking energy: -122.071 Base-Backbone interact. energy: -0.159 local terms energy: -134.376955 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -406.778560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.778560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.778560 (E_RNA) where: Base-Base interactions energy: -271.482 where: short stacking energy: -121.358 Base-Backbone interact. energy: -0.220 local terms energy: -135.076596 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -286.943461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.943461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.943461 (E_RNA) where: Base-Base interactions energy: -178.891 where: short stacking energy: -88.763 Base-Backbone interact. energy: -0.409 local terms energy: -107.642778 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -16.292 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: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -135.039731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.039731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.039731 (E_RNA) where: Base-Base interactions energy: -54.840 where: short stacking energy: -50.646 Base-Backbone interact. energy: 0.770 local terms energy: -80.969843 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -1.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -144.545622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.545622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.545622 (E_RNA) where: Base-Base interactions energy: -46.940 where: short stacking energy: -44.331 Base-Backbone interact. energy: 0.345 local terms energy: -97.950337 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -8.866 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: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -458.763320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.763320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.763320 (E_RNA) where: Base-Base interactions energy: -314.573 where: short stacking energy: -149.793 Base-Backbone interact. energy: -0.009 local terms energy: -144.180783 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -43.705 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: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -456.907629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.907629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.907629 (E_RNA) where: Base-Base interactions energy: -311.492 where: short stacking energy: -138.895 Base-Backbone interact. energy: -1.230 local terms energy: -144.184971 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -33.562 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: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -445.838591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.838591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.838591 (E_RNA) where: Base-Base interactions energy: -304.407 where: short stacking energy: -131.469 Base-Backbone interact. energy: -0.153 local terms energy: -141.278187 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -428.591386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.591386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.591386 (E_RNA) where: Base-Base interactions energy: -298.749 where: short stacking energy: -137.541 Base-Backbone interact. energy: -0.118 local terms energy: -129.724278 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -380.969329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.969329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.969329 (E_RNA) where: Base-Base interactions energy: -260.565 where: short stacking energy: -96.527 Base-Backbone interact. energy: 0.354 local terms energy: -120.758396 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -17.107 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: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -436.651294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.651294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.651294 (E_RNA) where: Base-Base interactions energy: -295.450 where: short stacking energy: -140.649 Base-Backbone interact. energy: -0.669 local terms energy: -140.532353 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -396.625878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.625878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.625878 (E_RNA) where: Base-Base interactions energy: -267.019 where: short stacking energy: -115.738 Base-Backbone interact. energy: -0.001 local terms energy: -129.606215 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -35.791 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: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -292.259614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.259614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.259614 (E_RNA) where: Base-Base interactions energy: -178.762 where: short stacking energy: -88.180 Base-Backbone interact. energy: -0.285 local terms energy: -113.213358 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -135.165671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.165671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.165671 (E_RNA) where: Base-Base interactions energy: -46.403 where: short stacking energy: -46.403 Base-Backbone interact. energy: -0.315 local terms energy: -88.447924 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -9.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -139.219555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.219555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.219555 (E_RNA) where: Base-Base interactions energy: -51.992 where: short stacking energy: -39.274 Base-Backbone interact. energy: 0.203 local terms energy: -87.430531 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -3.462 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: 378 Temperature: 0.900000 Total energy: -464.142844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.142844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.142844 (E_RNA) where: Base-Base interactions energy: -327.441 where: short stacking energy: -140.393 Base-Backbone interact. energy: -0.098 local terms energy: -136.603058 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -40.747 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: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -460.629919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.629919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.629919 (E_RNA) where: Base-Base interactions energy: -305.476 where: short stacking energy: -140.832 Base-Backbone interact. energy: -0.009 local terms energy: -155.144599 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -440.155611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.155611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.155611 (E_RNA) where: Base-Base interactions energy: -294.498 where: short stacking energy: -130.972 Base-Backbone interact. energy: 0.151 local terms energy: -145.807789 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -38.081 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: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -424.578299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.578299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.578299 (E_RNA) where: Base-Base interactions energy: -286.036 where: short stacking energy: -124.251 Base-Backbone interact. energy: 0.634 local terms energy: -139.176792 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -432.689969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.689969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.689969 (E_RNA) where: Base-Base interactions energy: -291.590 where: short stacking energy: -139.433 Base-Backbone interact. energy: -0.278 local terms energy: -140.822273 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -378.019693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.019693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.019693 (E_RNA) where: Base-Base interactions energy: -260.825 where: short stacking energy: -102.400 Base-Backbone interact. energy: -0.680 local terms energy: -116.514566 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -379.029082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.029082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.029082 (E_RNA) where: Base-Base interactions energy: -262.082 where: short stacking energy: -112.642 Base-Backbone interact. energy: -0.139 local terms energy: -116.807840 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -29.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -261.774194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.774194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.774194 (E_RNA) where: Base-Base interactions energy: -164.094 where: short stacking energy: -80.453 Base-Backbone interact. energy: -0.293 local terms energy: -97.386552 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -12.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -192.432803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.432803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.432803 (E_RNA) where: Base-Base interactions energy: -105.471 where: short stacking energy: -50.091 Base-Backbone interact. energy: -0.894 local terms energy: -86.067928 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -0.751 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: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -152.158366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.158366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.158366 (E_RNA) where: Base-Base interactions energy: -82.292 where: short stacking energy: -56.662 Base-Backbone interact. energy: -0.723 local terms energy: -69.142844 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -3.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -471.388552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.388552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.388552 (E_RNA) where: Base-Base interactions energy: -327.271 where: short stacking energy: -140.501 Base-Backbone interact. energy: -0.103 local terms energy: -144.014695 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -444.510794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.510794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.510794 (E_RNA) where: Base-Base interactions energy: -297.136 where: short stacking energy: -136.415 Base-Backbone interact. energy: -0.415 local terms energy: -146.959816 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -446.448812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.448812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.448812 (E_RNA) where: Base-Base interactions energy: -297.705 where: short stacking energy: -135.275 Base-Backbone interact. energy: -0.008 local terms energy: -148.735942 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -46.153 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: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -426.393318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.393318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.393318 (E_RNA) where: Base-Base interactions energy: -284.853 where: short stacking energy: -124.576 Base-Backbone interact. energy: -0.143 local terms energy: -141.396737 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -33.754 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: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -417.114683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.114683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.114683 (E_RNA) where: Base-Base interactions energy: -283.623 where: short stacking energy: -131.632 Base-Backbone interact. energy: -0.264 local terms energy: -133.227649 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -425.069882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.069882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.069882 (E_RNA) where: Base-Base interactions energy: -293.254 where: short stacking energy: -138.228 Base-Backbone interact. energy: -0.062 local terms energy: -131.753700 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -367.139308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.139308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.139308 (E_RNA) where: Base-Base interactions energy: -253.634 where: short stacking energy: -104.057 Base-Backbone interact. energy: -0.496 local terms energy: -113.009204 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -28.305 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: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -267.653059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.653059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.653059 (E_RNA) where: Base-Base interactions energy: -166.608 where: short stacking energy: -77.178 Base-Backbone interact. energy: -0.343 local terms energy: -100.702211 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -12.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -182.942901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.942901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.942901 (E_RNA) where: Base-Base interactions energy: -91.655 where: short stacking energy: -47.581 Base-Backbone interact. energy: -0.786 local terms energy: -90.501891 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -2.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -128.469731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.469731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.469731 (E_RNA) where: Base-Base interactions energy: -38.705 where: short stacking energy: -25.763 Base-Backbone interact. energy: -0.417 local terms energy: -89.347236 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: 4.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -469.765595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.765595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.765595 (E_RNA) where: Base-Base interactions energy: -311.660 where: short stacking energy: -137.028 Base-Backbone interact. energy: -1.824 local terms energy: -156.281076 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -445.298739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.298739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.298739 (E_RNA) where: Base-Base interactions energy: -297.154 where: short stacking energy: -132.532 Base-Backbone interact. energy: -0.046 local terms energy: -148.098076 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -445.322854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.322854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.322854 (E_RNA) where: Base-Base interactions energy: -308.976 where: short stacking energy: -141.701 Base-Backbone interact. energy: -0.053 local terms energy: -136.294409 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -435.358589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.358589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.358589 (E_RNA) where: Base-Base interactions energy: -304.244 where: short stacking energy: -129.875 Base-Backbone interact. energy: -0.009 local terms energy: -131.105193 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -402.341022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.341022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.341022 (E_RNA) where: Base-Base interactions energy: -270.011 where: short stacking energy: -122.054 Base-Backbone interact. energy: 0.724 local terms energy: -133.054495 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -33.840 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: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -428.512243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.512243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.512243 (E_RNA) where: Base-Base interactions energy: -289.025 where: short stacking energy: -128.712 Base-Backbone interact. energy: -0.003 local terms energy: -139.484662 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -390.031948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.031948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.031948 (E_RNA) where: Base-Base interactions energy: -288.806 where: short stacking energy: -107.589 Base-Backbone interact. energy: 2.116 local terms energy: -103.341526 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -21.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -262.014741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.014741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.014741 (E_RNA) where: Base-Base interactions energy: -157.160 where: short stacking energy: -70.281 Base-Backbone interact. energy: -0.385 local terms energy: -104.469020 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -8.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -172.662634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.662634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.662634 (E_RNA) where: Base-Base interactions energy: -88.802 where: short stacking energy: -52.348 Base-Backbone interact. energy: -1.449 local terms energy: -82.412115 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -130.969674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.969674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.969674 (E_RNA) where: Base-Base interactions energy: -46.367 where: short stacking energy: -46.367 Base-Backbone interact. energy: -0.558 local terms energy: -84.044650 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: 3.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -461.630470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.630470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.630470 (E_RNA) where: Base-Base interactions energy: -317.862 where: short stacking energy: -135.400 Base-Backbone interact. energy: -0.205 local terms energy: -143.563343 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -454.397577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.397577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.397577 (E_RNA) where: Base-Base interactions energy: -301.081 where: short stacking energy: -138.707 Base-Backbone interact. energy: -0.110 local terms energy: -153.207262 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -455.326227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.326227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.326227 (E_RNA) where: Base-Base interactions energy: -313.160 where: short stacking energy: -138.744 Base-Backbone interact. energy: -0.114 local terms energy: -142.052850 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -441.725383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.725383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.725383 (E_RNA) where: Base-Base interactions energy: -296.038 where: short stacking energy: -141.734 Base-Backbone interact. energy: -0.027 local terms energy: -145.661291 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -42.614 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: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -411.506653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.506653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.506653 (E_RNA) where: Base-Base interactions energy: -274.390 where: short stacking energy: -124.391 Base-Backbone interact. energy: -0.046 local terms energy: -137.071256 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -406.991983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.991983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.991983 (E_RNA) where: Base-Base interactions energy: -264.439 where: short stacking energy: -124.150 Base-Backbone interact. energy: -0.001 local terms energy: -142.552337 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -384.763695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.763695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.763695 (E_RNA) where: Base-Base interactions energy: -262.811 where: short stacking energy: -106.179 Base-Backbone interact. energy: 1.341 local terms energy: -123.294410 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -240.155741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.155741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.155741 (E_RNA) where: Base-Base interactions energy: -143.023 where: short stacking energy: -71.621 Base-Backbone interact. energy: -0.573 local terms energy: -96.559800 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -7.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -188.924457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.924457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.924457 (E_RNA) where: Base-Base interactions energy: -92.919 where: short stacking energy: -55.786 Base-Backbone interact. energy: -0.609 local terms energy: -95.395737 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -5.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -154.122412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.122412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.122412 (E_RNA) where: Base-Base interactions energy: -79.299 where: short stacking energy: -56.003 Base-Backbone interact. energy: -0.199 local terms energy: -74.624253 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: 3.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -452.099289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.099289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.099289 (E_RNA) where: Base-Base interactions energy: -309.236 where: short stacking energy: -134.926 Base-Backbone interact. energy: -0.720 local terms energy: -142.143330 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -41.115 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: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -450.342032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.342032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.342032 (E_RNA) where: Base-Base interactions energy: -307.015 where: short stacking energy: -136.317 Base-Backbone interact. energy: -0.223 local terms energy: -143.104133 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -441.239330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.239330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.239330 (E_RNA) where: Base-Base interactions energy: -299.808 where: short stacking energy: -136.886 Base-Backbone interact. energy: -0.045 local terms energy: -141.385747 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -444.735549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.735549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.735549 (E_RNA) where: Base-Base interactions energy: -304.377 where: short stacking energy: -129.819 Base-Backbone interact. energy: 0.648 local terms energy: -141.006111 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -423.872386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.872386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.872386 (E_RNA) where: Base-Base interactions energy: -295.206 where: short stacking energy: -125.400 Base-Backbone interact. energy: 2.938 local terms energy: -131.604553 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -37.431 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: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -380.091683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.091683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.091683 (E_RNA) where: Base-Base interactions energy: -258.549 where: short stacking energy: -102.449 Base-Backbone interact. energy: -0.128 local terms energy: -121.415051 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -386.717556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.717556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.717556 (E_RNA) where: Base-Base interactions energy: -285.578 where: short stacking energy: -103.716 Base-Backbone interact. energy: 1.434 local terms energy: -102.573664 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -250.447462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.447462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.447462 (E_RNA) where: Base-Base interactions energy: -157.917 where: short stacking energy: -62.289 Base-Backbone interact. energy: -0.076 local terms energy: -92.454042 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -9.737 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: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -231.322723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.322723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.322723 (E_RNA) where: Base-Base interactions energy: -136.494 where: short stacking energy: -70.886 Base-Backbone interact. energy: -0.126 local terms energy: -94.702470 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -9.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -128.412014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.412014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.412014 (E_RNA) where: Base-Base interactions energy: -50.226 where: short stacking energy: -48.884 Base-Backbone interact. energy: 0.111 local terms energy: -78.296704 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -5.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -444.375344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.375344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.375344 (E_RNA) where: Base-Base interactions energy: -304.229 where: short stacking energy: -134.512 Base-Backbone interact. energy: -0.657 local terms energy: -139.489226 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -448.868131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.868131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.868131 (E_RNA) where: Base-Base interactions energy: -312.771 where: short stacking energy: -140.973 Base-Backbone interact. energy: -0.005 local terms energy: -136.092231 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -447.241071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.241071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.241071 (E_RNA) where: Base-Base interactions energy: -310.737 where: short stacking energy: -135.079 Base-Backbone interact. energy: -0.249 local terms energy: -136.255596 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -428.287830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.287830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.287830 (E_RNA) where: Base-Base interactions energy: -298.254 where: short stacking energy: -114.234 Base-Backbone interact. energy: -0.628 local terms energy: -129.406189 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -440.996090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.996090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.996090 (E_RNA) where: Base-Base interactions energy: -306.451 where: short stacking energy: -132.042 Base-Backbone interact. energy: 0.722 local terms energy: -135.266679 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -398.397547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.397547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.397547 (E_RNA) where: Base-Base interactions energy: -276.090 where: short stacking energy: -108.420 Base-Backbone interact. energy: -0.689 local terms energy: -121.618528 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -28.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -412.705067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.705067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.705067 (E_RNA) where: Base-Base interactions energy: -287.983 where: short stacking energy: -135.670 Base-Backbone interact. energy: -0.462 local terms energy: -124.260425 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -35.653 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: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -261.442652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.442652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.442652 (E_RNA) where: Base-Base interactions energy: -178.725 where: short stacking energy: -68.198 Base-Backbone interact. energy: 1.851 local terms energy: -84.568169 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -6.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -247.960104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.960104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.960104 (E_RNA) where: Base-Base interactions energy: -141.806 where: short stacking energy: -78.338 Base-Backbone interact. energy: -0.728 local terms energy: -105.425815 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -19.435 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: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -129.875613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.875613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.875613 (E_RNA) where: Base-Base interactions energy: -45.781 where: short stacking energy: -44.849 Base-Backbone interact. energy: -0.933 local terms energy: -83.161147 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -2.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -454.857214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.857214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.857214 (E_RNA) where: Base-Base interactions energy: -307.538 where: short stacking energy: -144.791 Base-Backbone interact. energy: 1.091 local terms energy: -148.410331 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -451.892917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.892917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.892917 (E_RNA) where: Base-Base interactions energy: -309.785 where: short stacking energy: -141.112 Base-Backbone interact. energy: 0.379 local terms energy: -142.487333 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -450.187635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.187635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.187635 (E_RNA) where: Base-Base interactions energy: -308.413 where: short stacking energy: -142.352 Base-Backbone interact. energy: -1.741 local terms energy: -140.032718 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -420.799961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.799961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.799961 (E_RNA) where: Base-Base interactions energy: -289.242 where: short stacking energy: -123.502 Base-Backbone interact. energy: -0.206 local terms energy: -131.351883 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -399.133755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.133755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.133755 (E_RNA) where: Base-Base interactions energy: -278.752 where: short stacking energy: -103.532 Base-Backbone interact. energy: 1.662 local terms energy: -122.044082 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -23.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -424.999796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.999796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.999796 (E_RNA) where: Base-Base interactions energy: -277.814 where: short stacking energy: -133.535 Base-Backbone interact. energy: 0.840 local terms energy: -148.025433 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -342.906680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.906680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.906680 (E_RNA) where: Base-Base interactions energy: -235.567 where: short stacking energy: -100.483 Base-Backbone interact. energy: 0.844 local terms energy: -108.183215 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -3.901 tors. eta vs tors. theta energy: -28.199 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: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -289.841194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.841194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.841194 (E_RNA) where: Base-Base interactions energy: -172.939 where: short stacking energy: -76.718 Base-Backbone interact. energy: -0.246 local terms energy: -116.655615 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -15.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -249.265539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.265539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.265539 (E_RNA) where: Base-Base interactions energy: -143.809 where: short stacking energy: -80.767 Base-Backbone interact. energy: -0.174 local terms energy: -105.282489 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -16.113 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: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -147.667981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.667981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.667981 (E_RNA) where: Base-Base interactions energy: -68.571 where: short stacking energy: -56.202 Base-Backbone interact. energy: 4.895 local terms energy: -83.992175 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -1.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -463.417684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.417684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.417684 (E_RNA) where: Base-Base interactions energy: -309.724 where: short stacking energy: -144.577 Base-Backbone interact. energy: -0.331 local terms energy: -153.363254 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -466.740174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.740174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.740174 (E_RNA) where: Base-Base interactions energy: -324.829 where: short stacking energy: -141.413 Base-Backbone interact. energy: 0.603 local terms energy: -142.514640 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -41.558 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: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -449.645974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.645974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.645974 (E_RNA) where: Base-Base interactions energy: -301.374 where: short stacking energy: -130.592 Base-Backbone interact. energy: -0.196 local terms energy: -148.075229 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -35.692 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: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -435.265728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.265728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.265728 (E_RNA) where: Base-Base interactions energy: -306.241 where: short stacking energy: -138.393 Base-Backbone interact. energy: -0.220 local terms energy: -128.804055 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -399.056836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.056836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.056836 (E_RNA) where: Base-Base interactions energy: -269.785 where: short stacking energy: -104.273 Base-Backbone interact. energy: -0.358 local terms energy: -128.913171 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -25.129 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: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -408.387578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.387578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.387578 (E_RNA) where: Base-Base interactions energy: -280.698 where: short stacking energy: -132.839 Base-Backbone interact. energy: -0.317 local terms energy: -127.371953 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -336.720424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.720424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.720424 (E_RNA) where: Base-Base interactions energy: -224.763 where: short stacking energy: -104.150 Base-Backbone interact. energy: -0.143 local terms energy: -111.814744 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -264.337450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.337450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.337450 (E_RNA) where: Base-Base interactions energy: -160.362 where: short stacking energy: -69.801 Base-Backbone interact. energy: -0.157 local terms energy: -103.819306 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -15.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -219.950737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.950737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.950737 (E_RNA) where: Base-Base interactions energy: -113.970 where: short stacking energy: -62.988 Base-Backbone interact. energy: -0.129 local terms energy: -105.851395 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -20.584 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: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -172.580606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.580606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.580606 (E_RNA) where: Base-Base interactions energy: -88.367 where: short stacking energy: -63.864 Base-Backbone interact. energy: 2.928 local terms energy: -87.141576 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -3.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -461.138136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.138136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.138136 (E_RNA) where: Base-Base interactions energy: -307.860 where: short stacking energy: -147.477 Base-Backbone interact. energy: 0.219 local terms energy: -153.497835 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -430.673815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.673815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.673815 (E_RNA) where: Base-Base interactions energy: -302.232 where: short stacking energy: -132.920 Base-Backbone interact. energy: 0.780 local terms energy: -129.222380 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -33.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -444.848784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.848784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.848784 (E_RNA) where: Base-Base interactions energy: -301.123 where: short stacking energy: -138.320 Base-Backbone interact. energy: -0.250 local terms energy: -143.475500 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -444.789868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.789868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.789868 (E_RNA) where: Base-Base interactions energy: -306.214 where: short stacking energy: -137.213 Base-Backbone interact. energy: -0.490 local terms energy: -138.085758 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -368.048861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.048861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.048861 (E_RNA) where: Base-Base interactions energy: -244.997 where: short stacking energy: -108.470 Base-Backbone interact. energy: -0.366 local terms energy: -122.685857 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -27.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -391.351659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.351659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.351659 (E_RNA) where: Base-Base interactions energy: -271.403 where: short stacking energy: -111.347 Base-Backbone interact. energy: -0.263 local terms energy: -119.685310 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -26.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -338.419281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.419281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.419281 (E_RNA) where: Base-Base interactions energy: -214.979 where: short stacking energy: -102.505 Base-Backbone interact. energy: 1.345 local terms energy: -124.785466 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -242.273369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.273369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.273369 (E_RNA) where: Base-Base interactions energy: -151.803 where: short stacking energy: -73.039 Base-Backbone interact. energy: -0.187 local terms energy: -90.283508 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -5.244 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: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -168.685656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.685656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.685656 (E_RNA) where: Base-Base interactions energy: -87.168 where: short stacking energy: -55.650 Base-Backbone interact. energy: 1.608 local terms energy: -83.125460 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -205.343305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.343305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.343305 (E_RNA) where: Base-Base interactions energy: -120.067 where: short stacking energy: -49.490 Base-Backbone interact. energy: -0.754 local terms energy: -84.521921 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: 1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -459.407676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.407676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.407676 (E_RNA) where: Base-Base interactions energy: -301.965 where: short stacking energy: -146.501 Base-Backbone interact. energy: -0.017 local terms energy: -157.425930 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -456.793685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.793685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.793685 (E_RNA) where: Base-Base interactions energy: -305.365 where: short stacking energy: -153.079 Base-Backbone interact. energy: -0.029 local terms energy: -151.399923 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -449.530745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.530745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.530745 (E_RNA) where: Base-Base interactions energy: -294.077 where: short stacking energy: -140.751 Base-Backbone interact. energy: -0.005 local terms energy: -155.448370 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -447.449265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.449265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.449265 (E_RNA) where: Base-Base interactions energy: -296.407 where: short stacking energy: -134.465 Base-Backbone interact. energy: 1.607 local terms energy: -152.649167 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -403.422041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.422041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.422041 (E_RNA) where: Base-Base interactions energy: -275.343 where: short stacking energy: -126.699 Base-Backbone interact. energy: 0.095 local terms energy: -128.174522 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -406.320694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.320694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.320694 (E_RNA) where: Base-Base interactions energy: -292.288 where: short stacking energy: -122.128 Base-Backbone interact. energy: -0.528 local terms energy: -113.504894 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -30.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -325.084339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.084339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.084339 (E_RNA) where: Base-Base interactions energy: -212.537 where: short stacking energy: -94.644 Base-Backbone interact. energy: -0.465 local terms energy: -112.082839 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -28.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -246.716447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.716447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.716447 (E_RNA) where: Base-Base interactions energy: -142.429 where: short stacking energy: -82.273 Base-Backbone interact. energy: -0.164 local terms energy: -104.123533 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -17.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -133.816194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.816194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.816194 (E_RNA) where: Base-Base interactions energy: -40.194 where: short stacking energy: -39.455 Base-Backbone interact. energy: -1.392 local terms energy: -92.229741 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: 0.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -158.000069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.000069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.000069 (E_RNA) where: Base-Base interactions energy: -89.038 where: short stacking energy: -53.246 Base-Backbone interact. energy: -0.304 local terms energy: -68.657691 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -2.901 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: 0.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -470.130141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.130141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.130141 (E_RNA) where: Base-Base interactions energy: -321.058 where: short stacking energy: -153.385 Base-Backbone interact. energy: -0.020 local terms energy: -149.051672 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -449.161273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.161273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.161273 (E_RNA) where: Base-Base interactions energy: -304.190 where: short stacking energy: -142.352 Base-Backbone interact. energy: -0.012 local terms energy: -144.960069 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -456.937526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.937526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.937526 (E_RNA) where: Base-Base interactions energy: -313.509 where: short stacking energy: -138.717 Base-Backbone interact. energy: -0.274 local terms energy: -143.155294 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -439.337216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.337216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.337216 (E_RNA) where: Base-Base interactions energy: -295.197 where: short stacking energy: -140.355 Base-Backbone interact. energy: -0.003 local terms energy: -144.137310 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -413.122925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.122925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.122925 (E_RNA) where: Base-Base interactions energy: -287.314 where: short stacking energy: -112.387 Base-Backbone interact. energy: 2.112 local terms energy: -127.921183 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -30.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -397.249569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.249569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.249569 (E_RNA) where: Base-Base interactions energy: -276.942 where: short stacking energy: -121.415 Base-Backbone interact. energy: 0.206 local terms energy: -120.513775 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -29.373 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: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -343.991284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.991284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.991284 (E_RNA) where: Base-Base interactions energy: -222.412 where: short stacking energy: -94.788 Base-Backbone interact. energy: 1.547 local terms energy: -123.125991 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -242.533486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.533486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.533486 (E_RNA) where: Base-Base interactions energy: -142.742 where: short stacking energy: -73.675 Base-Backbone interact. energy: -1.744 local terms energy: -98.048145 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -12.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -140.790291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.790291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.790291 (E_RNA) where: Base-Base interactions energy: -52.627 where: short stacking energy: -49.165 Base-Backbone interact. energy: -0.448 local terms energy: -87.715587 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -126.833008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.833008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.833008 (E_RNA) where: Base-Base interactions energy: -35.413 where: short stacking energy: -31.813 Base-Backbone interact. energy: 1.982 local terms energy: -93.401704 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: 0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -454.578925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.578925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.578925 (E_RNA) where: Base-Base interactions energy: -302.893 where: short stacking energy: -149.331 Base-Backbone interact. energy: 0.556 local terms energy: -152.242786 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -465.181958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.181958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.181958 (E_RNA) where: Base-Base interactions energy: -327.485 where: short stacking energy: -154.272 Base-Backbone interact. energy: 0.134 local terms energy: -137.830677 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -445.138170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.138170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.138170 (E_RNA) where: Base-Base interactions energy: -307.691 where: short stacking energy: -152.268 Base-Backbone interact. energy: -0.049 local terms energy: -137.397515 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -428.862342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.862342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.862342 (E_RNA) where: Base-Base interactions energy: -290.480 where: short stacking energy: -110.480 Base-Backbone interact. energy: -0.555 local terms energy: -137.826576 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -419.603505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.603505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.603505 (E_RNA) where: Base-Base interactions energy: -281.848 where: short stacking energy: -127.285 Base-Backbone interact. energy: -1.337 local terms energy: -136.419136 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -21.657 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: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -397.395994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.395994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.395994 (E_RNA) where: Base-Base interactions energy: -275.133 where: short stacking energy: -121.655 Base-Backbone interact. energy: 0.216 local terms energy: -122.478814 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -30.307 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: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -367.258922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.258922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.258922 (E_RNA) where: Base-Base interactions energy: -241.225 where: short stacking energy: -108.823 Base-Backbone interact. energy: -0.412 local terms energy: -125.621302 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -225.517755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.517755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.517755 (E_RNA) where: Base-Base interactions energy: -134.898 where: short stacking energy: -57.166 Base-Backbone interact. energy: 0.231 local terms energy: -90.851452 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -1.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -148.212543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.212543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.212543 (E_RNA) where: Base-Base interactions energy: -48.755 where: short stacking energy: -47.471 Base-Backbone interact. energy: -0.274 local terms energy: -99.182779 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -4.881 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: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -119.570849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.570849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.570849 (E_RNA) where: Base-Base interactions energy: -52.352 where: short stacking energy: -41.509 Base-Backbone interact. energy: 0.482 local terms energy: -67.700282 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -11.151 flat angles P-C4'-P energy: -13.836 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: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -460.693417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.693417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.693417 (E_RNA) where: Base-Base interactions energy: -305.417 where: short stacking energy: -151.587 Base-Backbone interact. energy: 0.385 local terms energy: -155.661489 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -44.282 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: 390 Temperature: 0.950000 Total energy: -453.683740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.683740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.683740 (E_RNA) where: Base-Base interactions energy: -315.441 where: short stacking energy: -133.904 Base-Backbone interact. energy: -1.357 local terms energy: -136.886117 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -431.268546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.268546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.268546 (E_RNA) where: Base-Base interactions energy: -299.379 where: short stacking energy: -122.220 Base-Backbone interact. energy: -0.574 local terms energy: -131.315324 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -33.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -429.286489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.286489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.286489 (E_RNA) where: Base-Base interactions energy: -295.101 where: short stacking energy: -132.361 Base-Backbone interact. energy: -0.128 local terms energy: -134.057440 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -426.169348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.169348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.169348 (E_RNA) where: Base-Base interactions energy: -285.899 where: short stacking energy: -127.558 Base-Backbone interact. energy: -0.055 local terms energy: -140.215137 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -370.317447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.317447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.317447 (E_RNA) where: Base-Base interactions energy: -239.870 where: short stacking energy: -114.357 Base-Backbone interact. energy: -0.175 local terms energy: -130.272926 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -28.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -335.392865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.392865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.392865 (E_RNA) where: Base-Base interactions energy: -220.076 where: short stacking energy: -102.909 Base-Backbone interact. energy: -1.177 local terms energy: -114.140600 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -28.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -269.803789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.803789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.803789 (E_RNA) where: Base-Base interactions energy: -165.186 where: short stacking energy: -79.060 Base-Backbone interact. energy: -0.194 local terms energy: -104.423600 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -13.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -160.238240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.238240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.238240 (E_RNA) where: Base-Base interactions energy: -72.546 where: short stacking energy: -71.721 Base-Backbone interact. energy: -0.872 local terms energy: -86.819635 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -13.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -153.922619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.922619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.922619 (E_RNA) where: Base-Base interactions energy: -80.973 where: short stacking energy: -51.531 Base-Backbone interact. energy: -0.170 local terms energy: -72.779499 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: 0.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -460.026061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.026061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.026061 (E_RNA) where: Base-Base interactions energy: -318.127 where: short stacking energy: -147.822 Base-Backbone interact. energy: -0.009 local terms energy: -141.889557 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -46.369 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: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -444.139845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.139845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.139845 (E_RNA) where: Base-Base interactions energy: -309.146 where: short stacking energy: -119.442 Base-Backbone interact. energy: -0.875 local terms energy: -134.119191 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -444.152247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.152247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.152247 (E_RNA) where: Base-Base interactions energy: -298.587 where: short stacking energy: -130.524 Base-Backbone interact. energy: -1.803 local terms energy: -143.761995 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -413.633988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.633988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.633988 (E_RNA) where: Base-Base interactions energy: -284.170 where: short stacking energy: -130.853 Base-Backbone interact. energy: -0.709 local terms energy: -128.754857 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -431.409995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.409995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.409995 (E_RNA) where: Base-Base interactions energy: -283.830 where: short stacking energy: -125.080 Base-Backbone interact. energy: -0.039 local terms energy: -147.540702 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -39.387 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: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -401.395172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.395172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.395172 (E_RNA) where: Base-Base interactions energy: -272.736 where: short stacking energy: -119.706 Base-Backbone interact. energy: -0.536 local terms energy: -128.123031 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -30.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -361.219490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.219490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.219490 (E_RNA) where: Base-Base interactions energy: -233.509 where: short stacking energy: -106.243 Base-Backbone interact. energy: -0.210 local terms energy: -127.500672 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -30.605 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: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -237.052725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.052725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.052725 (E_RNA) where: Base-Base interactions energy: -144.104 where: short stacking energy: -77.919 Base-Backbone interact. energy: -0.097 local terms energy: -92.851219 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -11.420 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: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -174.332413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.332413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.332413 (E_RNA) where: Base-Base interactions energy: -79.017 where: short stacking energy: -47.725 Base-Backbone interact. energy: -0.265 local terms energy: -95.050669 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -4.595 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: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -175.136161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.136161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.136161 (E_RNA) where: Base-Base interactions energy: -100.099 where: short stacking energy: -68.807 Base-Backbone interact. energy: -0.999 local terms energy: -74.038666 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -459.762333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.762333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.762333 (E_RNA) where: Base-Base interactions energy: -321.872 where: short stacking energy: -132.505 Base-Backbone interact. energy: -0.243 local terms energy: -137.647824 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -461.463638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.463638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.463638 (E_RNA) where: Base-Base interactions energy: -306.554 where: short stacking energy: -135.071 Base-Backbone interact. energy: -0.407 local terms energy: -154.502471 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -42.068 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: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -458.353073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.353073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.353073 (E_RNA) where: Base-Base interactions energy: -314.008 where: short stacking energy: -144.482 Base-Backbone interact. energy: -0.557 local terms energy: -143.788023 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -42.475 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: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -423.192040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.192040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.192040 (E_RNA) where: Base-Base interactions energy: -291.970 where: short stacking energy: -125.677 Base-Backbone interact. energy: 0.377 local terms energy: -131.599104 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -34.741 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: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -418.634263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.634263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.634263 (E_RNA) where: Base-Base interactions energy: -278.946 where: short stacking energy: -122.655 Base-Backbone interact. energy: 0.892 local terms energy: -140.579326 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -394.622388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.622388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.622388 (E_RNA) where: Base-Base interactions energy: -272.799 where: short stacking energy: -106.700 Base-Backbone interact. energy: -0.595 local terms energy: -121.228026 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -24.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -376.425334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.425334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.425334 (E_RNA) where: Base-Base interactions energy: -255.136 where: short stacking energy: -107.018 Base-Backbone interact. energy: -0.397 local terms energy: -120.892565 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -16.422 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: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -237.299510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.299510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.299510 (E_RNA) where: Base-Base interactions energy: -139.191 where: short stacking energy: -61.188 Base-Backbone interact. energy: -0.392 local terms energy: -97.715745 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -2.063 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: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -192.930145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.930145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.930145 (E_RNA) where: Base-Base interactions energy: -110.506 where: short stacking energy: -64.326 Base-Backbone interact. energy: -0.503 local terms energy: -81.921152 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -7.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -135.779935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.779935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.779935 (E_RNA) where: Base-Base interactions energy: -52.306 where: short stacking energy: -51.344 Base-Backbone interact. energy: -0.293 local terms energy: -83.180842 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -6.928 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: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -459.870908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.870908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.870908 (E_RNA) where: Base-Base interactions energy: -313.839 where: short stacking energy: -120.121 Base-Backbone interact. energy: -0.773 local terms energy: -145.259002 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -466.648973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.648973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.648973 (E_RNA) where: Base-Base interactions energy: -312.806 where: short stacking energy: -133.615 Base-Backbone interact. energy: -0.840 local terms energy: -153.002239 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -428.809350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.809350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.809350 (E_RNA) where: Base-Base interactions energy: -289.560 where: short stacking energy: -129.493 Base-Backbone interact. energy: -1.173 local terms energy: -138.076593 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -424.406835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.406835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.406835 (E_RNA) where: Base-Base interactions energy: -294.525 where: short stacking energy: -132.123 Base-Backbone interact. energy: -0.501 local terms energy: -129.381314 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -34.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -416.893959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.893959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.893959 (E_RNA) where: Base-Base interactions energy: -280.135 where: short stacking energy: -123.711 Base-Backbone interact. energy: -0.139 local terms energy: -136.620297 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -392.084328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.084328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.084328 (E_RNA) where: Base-Base interactions energy: -255.612 where: short stacking energy: -120.343 Base-Backbone interact. energy: -0.273 local terms energy: -136.198937 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -405.804161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.804161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.804161 (E_RNA) where: Base-Base interactions energy: -272.884 where: short stacking energy: -130.175 Base-Backbone interact. energy: -0.413 local terms energy: -132.506625 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -241.604807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.604807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.604807 (E_RNA) where: Base-Base interactions energy: -146.194 where: short stacking energy: -81.387 Base-Backbone interact. energy: -0.906 local terms energy: -94.504390 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -10.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -196.088368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.088368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.088368 (E_RNA) where: Base-Base interactions energy: -108.330 where: short stacking energy: -61.546 Base-Backbone interact. energy: -0.523 local terms energy: -87.235345 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -1.617 tors. eta vs tors. theta energy: -11.360 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: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -146.020528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.020528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.020528 (E_RNA) where: Base-Base interactions energy: -64.441 where: short stacking energy: -60.843 Base-Backbone interact. energy: -0.310 local terms energy: -81.268596 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -10.211 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: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -471.456371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.456371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.456371 (E_RNA) where: Base-Base interactions energy: -323.112 where: short stacking energy: -146.474 Base-Backbone interact. energy: -0.032 local terms energy: -148.313206 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -40.590 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: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -443.153888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.153888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.153888 (E_RNA) where: Base-Base interactions energy: -307.944 where: short stacking energy: -115.984 Base-Backbone interact. energy: -2.530 local terms energy: -132.679194 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -30.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -433.998056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.998056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.998056 (E_RNA) where: Base-Base interactions energy: -294.914 where: short stacking energy: -134.738 Base-Backbone interact. energy: -0.172 local terms energy: -138.912241 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -443.359616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.359616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.359616 (E_RNA) where: Base-Base interactions energy: -305.408 where: short stacking energy: -135.063 Base-Backbone interact. energy: -0.123 local terms energy: -137.829130 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -437.899500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.899500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.899500 (E_RNA) where: Base-Base interactions energy: -297.776 where: short stacking energy: -135.989 Base-Backbone interact. energy: -0.515 local terms energy: -139.608615 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -387.917607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.917607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.917607 (E_RNA) where: Base-Base interactions energy: -264.600 where: short stacking energy: -112.070 Base-Backbone interact. energy: -0.060 local terms energy: -123.257003 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -402.750600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.750600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.750600 (E_RNA) where: Base-Base interactions energy: -274.928 where: short stacking energy: -129.305 Base-Backbone interact. energy: -0.335 local terms energy: -127.487596 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -255.259678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.259678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.259678 (E_RNA) where: Base-Base interactions energy: -150.935 where: short stacking energy: -85.676 Base-Backbone interact. energy: 0.344 local terms energy: -104.668903 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -16.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -139.652428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.652428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.652428 (E_RNA) where: Base-Base interactions energy: -54.093 where: short stacking energy: -53.928 Base-Backbone interact. energy: 1.199 local terms energy: -86.757909 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -7.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -131.559483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.559483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.559483 (E_RNA) where: Base-Base interactions energy: -51.756 where: short stacking energy: -35.760 Base-Backbone interact. energy: -0.044 local terms energy: -79.759994 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: 4.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -472.885422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.885422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.885422 (E_RNA) where: Base-Base interactions energy: -321.974 where: short stacking energy: -143.588 Base-Backbone interact. energy: -0.383 local terms energy: -150.527798 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -39.994 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: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -448.323743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.323743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.323743 (E_RNA) where: Base-Base interactions energy: -309.231 where: short stacking energy: -126.784 Base-Backbone interact. energy: -0.610 local terms energy: -138.482559 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -32.437 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: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -450.409982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.409982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.409982 (E_RNA) where: Base-Base interactions energy: -298.092 where: short stacking energy: -143.628 Base-Backbone interact. energy: -0.096 local terms energy: -152.221952 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -418.874269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.874269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.874269 (E_RNA) where: Base-Base interactions energy: -284.840 where: short stacking energy: -132.214 Base-Backbone interact. energy: -0.907 local terms energy: -133.126683 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -20.767 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: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -431.136869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.136869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.136869 (E_RNA) where: Base-Base interactions energy: -292.644 where: short stacking energy: -142.402 Base-Backbone interact. energy: -0.104 local terms energy: -138.388940 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -42.982 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: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -410.073446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.073446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.073446 (E_RNA) where: Base-Base interactions energy: -280.152 where: short stacking energy: -128.686 Base-Backbone interact. energy: -0.055 local terms energy: -129.866473 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -353.151491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.151491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.151491 (E_RNA) where: Base-Base interactions energy: -237.727 where: short stacking energy: -100.689 Base-Backbone interact. energy: -1.717 local terms energy: -113.708109 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -27.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -262.167357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.167357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.167357 (E_RNA) where: Base-Base interactions energy: -167.911 where: short stacking energy: -63.018 Base-Backbone interact. energy: -0.511 local terms energy: -93.745049 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -9.322 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: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -143.353728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.353728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.353728 (E_RNA) where: Base-Base interactions energy: -48.198 where: short stacking energy: -42.573 Base-Backbone interact. energy: 0.017 local terms energy: -95.171804 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -1.581 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: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -187.128881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.128881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.128881 (E_RNA) where: Base-Base interactions energy: -109.221 where: short stacking energy: -59.223 Base-Backbone interact. energy: -0.336 local terms energy: -77.571680 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: 4.395 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: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -438.988640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.988640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.988640 (E_RNA) where: Base-Base interactions energy: -303.482 where: short stacking energy: -129.284 Base-Backbone interact. energy: -1.198 local terms energy: -134.309329 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -31.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -464.712644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.712644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.712644 (E_RNA) where: Base-Base interactions energy: -318.502 where: short stacking energy: -137.072 Base-Backbone interact. energy: -0.113 local terms energy: -146.097837 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -427.469398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.469398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.469398 (E_RNA) where: Base-Base interactions energy: -297.415 where: short stacking energy: -138.911 Base-Backbone interact. energy: -0.032 local terms energy: -130.022896 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -18.170 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: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -434.094443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.094443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.094443 (E_RNA) where: Base-Base interactions energy: -291.073 where: short stacking energy: -130.698 Base-Backbone interact. energy: -1.255 local terms energy: -141.766500 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -405.820710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.820710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.820710 (E_RNA) where: Base-Base interactions energy: -278.073 where: short stacking energy: -127.792 Base-Backbone interact. energy: -0.067 local terms energy: -127.680847 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -389.273599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.273599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.273599 (E_RNA) where: Base-Base interactions energy: -255.866 where: short stacking energy: -111.568 Base-Backbone interact. energy: 0.505 local terms energy: -133.912218 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -362.927505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.927505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.927505 (E_RNA) where: Base-Base interactions energy: -232.906 where: short stacking energy: -112.983 Base-Backbone interact. energy: -0.600 local terms energy: -129.421724 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -25.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -201.297156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.297156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.297156 (E_RNA) where: Base-Base interactions energy: -107.819 where: short stacking energy: -51.891 Base-Backbone interact. energy: -0.593 local terms energy: -92.884577 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -7.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -203.193423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.193423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.193423 (E_RNA) where: Base-Base interactions energy: -107.300 where: short stacking energy: -68.849 Base-Backbone interact. energy: -3.956 local terms energy: -91.937573 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -13.148 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: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -140.056979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.056979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.056979 (E_RNA) where: Base-Base interactions energy: -72.196 where: short stacking energy: -44.147 Base-Backbone interact. energy: -0.327 local terms energy: -67.533985 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -1.521 tors. eta vs tors. theta energy: -1.935 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: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -449.677942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.677942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.677942 (E_RNA) where: Base-Base interactions energy: -298.009 where: short stacking energy: -133.746 Base-Backbone interact. energy: -0.505 local terms energy: -151.164501 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -469.621904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.621904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.621904 (E_RNA) where: Base-Base interactions energy: -335.521 where: short stacking energy: -142.357 Base-Backbone interact. energy: 0.510 local terms energy: -134.611552 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -38.736 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: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -411.442066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.442066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.442066 (E_RNA) where: Base-Base interactions energy: -275.439 where: short stacking energy: -117.679 Base-Backbone interact. energy: 0.698 local terms energy: -136.701820 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -416.327786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.327786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.327786 (E_RNA) where: Base-Base interactions energy: -280.716 where: short stacking energy: -125.105 Base-Backbone interact. energy: -0.263 local terms energy: -135.348672 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -422.377741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.377741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.377741 (E_RNA) where: Base-Base interactions energy: -294.908 where: short stacking energy: -128.102 Base-Backbone interact. energy: -0.462 local terms energy: -127.007410 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -31.799 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: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -405.637487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.637487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.637487 (E_RNA) where: Base-Base interactions energy: -266.223 where: short stacking energy: -119.849 Base-Backbone interact. energy: -0.039 local terms energy: -139.375234 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -40.609 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: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -377.620571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.620571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.620571 (E_RNA) where: Base-Base interactions energy: -257.210 where: short stacking energy: -118.419 Base-Backbone interact. energy: -1.119 local terms energy: -119.291186 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -216.815883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.815883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.815883 (E_RNA) where: Base-Base interactions energy: -128.835 where: short stacking energy: -63.441 Base-Backbone interact. energy: -0.551 local terms energy: -87.430630 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -7.178 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: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -148.098981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.098981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.098981 (E_RNA) where: Base-Base interactions energy: -68.779 where: short stacking energy: -48.581 Base-Backbone interact. energy: -1.594 local terms energy: -77.725821 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -4.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -161.648620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.648620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.648620 (E_RNA) where: Base-Base interactions energy: -76.851 where: short stacking energy: -36.624 Base-Backbone interact. energy: -0.129 local terms energy: -84.668591 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -1.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -468.064447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.064447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.064447 (E_RNA) where: Base-Base interactions energy: -318.864 where: short stacking energy: -131.192 Base-Backbone interact. energy: -0.940 local terms energy: -148.260709 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -447.726049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.726049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.726049 (E_RNA) where: Base-Base interactions energy: -300.929 where: short stacking energy: -122.156 Base-Backbone interact. energy: -2.361 local terms energy: -144.436080 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -34.166 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: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -432.621155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.621155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.621155 (E_RNA) where: Base-Base interactions energy: -293.168 where: short stacking energy: -132.089 Base-Backbone interact. energy: -0.574 local terms energy: -138.878578 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -424.791503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.791503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.791503 (E_RNA) where: Base-Base interactions energy: -286.899 where: short stacking energy: -122.920 Base-Backbone interact. energy: -0.229 local terms energy: -137.663539 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -412.765133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.765133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.765133 (E_RNA) where: Base-Base interactions energy: -287.356 where: short stacking energy: -135.856 Base-Backbone interact. energy: 0.327 local terms energy: -125.735943 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -420.074147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.074147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.074147 (E_RNA) where: Base-Base interactions energy: -281.903 where: short stacking energy: -126.067 Base-Backbone interact. energy: -0.108 local terms energy: -138.063665 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -44.160 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: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -360.854489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.854489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.854489 (E_RNA) where: Base-Base interactions energy: -243.018 where: short stacking energy: -103.116 Base-Backbone interact. energy: 0.960 local terms energy: -118.796667 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -26.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -199.232187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.232187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.232187 (E_RNA) where: Base-Base interactions energy: -100.566 where: short stacking energy: -55.067 Base-Backbone interact. energy: -0.689 local terms energy: -97.977324 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -6.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -163.357943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.357943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.357943 (E_RNA) where: Base-Base interactions energy: -83.714 where: short stacking energy: -39.325 Base-Backbone interact. energy: 2.270 local terms energy: -81.914067 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: 4.700 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: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -120.483091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.483091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.483091 (E_RNA) where: Base-Base interactions energy: -31.976 where: short stacking energy: -28.664 Base-Backbone interact. energy: 0.578 local terms energy: -89.084237 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -1.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -481.688379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.688379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.688379 (E_RNA) where: Base-Base interactions energy: -337.882 where: short stacking energy: -149.979 Base-Backbone interact. energy: -0.243 local terms energy: -143.563464 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -444.326642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.326642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.326642 (E_RNA) where: Base-Base interactions energy: -308.946 where: short stacking energy: -131.982 Base-Backbone interact. energy: -0.146 local terms energy: -135.234596 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -440.296966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.296966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.296966 (E_RNA) where: Base-Base interactions energy: -299.304 where: short stacking energy: -135.042 Base-Backbone interact. energy: -0.074 local terms energy: -140.918403 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -41.729 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: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -432.997910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.997910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.997910 (E_RNA) where: Base-Base interactions energy: -283.517 where: short stacking energy: -134.741 Base-Backbone interact. energy: -0.054 local terms energy: -149.426791 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -43.497 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: 399 Temperature: 1.100000 Total energy: -405.685674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.685674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.685674 (E_RNA) where: Base-Base interactions energy: -288.388 where: short stacking energy: -130.621 Base-Backbone interact. energy: 0.139 local terms energy: -117.436893 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -395.709666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.709666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.709666 (E_RNA) where: Base-Base interactions energy: -277.219 where: short stacking energy: -120.307 Base-Backbone interact. energy: -0.527 local terms energy: -117.963294 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -30.758 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: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -413.698071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.698071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.698071 (E_RNA) where: Base-Base interactions energy: -280.972 where: short stacking energy: -128.366 Base-Backbone interact. energy: -0.024 local terms energy: -132.701476 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -220.659539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.659539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.659539 (E_RNA) where: Base-Base interactions energy: -135.841 where: short stacking energy: -70.771 Base-Backbone interact. energy: 1.131 local terms energy: -85.949154 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -9.659 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -13.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -127.424277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.424277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.424277 (E_RNA) where: Base-Base interactions energy: -48.834 where: short stacking energy: -48.731 Base-Backbone interact. energy: -0.171 local terms energy: -78.419094 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -9.509 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: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -145.339734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.339734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.339734 (E_RNA) where: Base-Base interactions energy: -55.701 where: short stacking energy: -38.631 Base-Backbone interact. energy: -0.926 local terms energy: -88.712928 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -5.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -468.003661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.003661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.003661 (E_RNA) where: Base-Base interactions energy: -316.520 where: short stacking energy: -142.161 Base-Backbone interact. energy: -0.730 local terms energy: -150.753153 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -454.163925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.163925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.163925 (E_RNA) where: Base-Base interactions energy: -318.992 where: short stacking energy: -129.509 Base-Backbone interact. energy: -0.683 local terms energy: -134.488411 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -442.673245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.673245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.673245 (E_RNA) where: Base-Base interactions energy: -291.338 where: short stacking energy: -134.798 Base-Backbone interact. energy: -0.187 local terms energy: -151.148690 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -44.813 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: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -425.553147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.553147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.553147 (E_RNA) where: Base-Base interactions energy: -286.350 where: short stacking energy: -134.475 Base-Backbone interact. energy: -0.038 local terms energy: -139.164616 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -412.737228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.737228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.737228 (E_RNA) where: Base-Base interactions energy: -287.619 where: short stacking energy: -118.610 Base-Backbone interact. energy: -0.215 local terms energy: -124.903476 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -35.530 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: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -404.134434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.134434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.134434 (E_RNA) where: Base-Base interactions energy: -281.674 where: short stacking energy: -126.109 Base-Backbone interact. energy: -0.636 local terms energy: -121.824615 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -32.264 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: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -403.600941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.600941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.600941 (E_RNA) where: Base-Base interactions energy: -268.102 where: short stacking energy: -114.095 Base-Backbone interact. energy: -0.435 local terms energy: -135.064516 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -36.210 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: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -208.594177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.594177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.594177 (E_RNA) where: Base-Base interactions energy: -119.911 where: short stacking energy: -62.584 Base-Backbone interact. energy: 0.868 local terms energy: -89.551241 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -15.458 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: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -150.561548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.561548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.561548 (E_RNA) where: Base-Base interactions energy: -48.875 where: short stacking energy: -44.048 Base-Backbone interact. energy: -0.474 local terms energy: -101.212514 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -9.149 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: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -132.417617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.417617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.417617 (E_RNA) where: Base-Base interactions energy: -47.352 where: short stacking energy: -42.828 Base-Backbone interact. energy: -0.418 local terms energy: -84.647464 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -4.776 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: 401 Temperature: 0.900000 Total energy: -477.481600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.481600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.481600 (E_RNA) where: Base-Base interactions energy: -331.245 where: short stacking energy: -146.757 Base-Backbone interact. energy: -0.094 local terms energy: -146.142644 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -450.827073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.827073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.827073 (E_RNA) where: Base-Base interactions energy: -303.075 where: short stacking energy: -147.071 Base-Backbone interact. energy: -0.046 local terms energy: -147.706054 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -449.265551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.265551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.265551 (E_RNA) where: Base-Base interactions energy: -307.461 where: short stacking energy: -123.493 Base-Backbone interact. energy: -0.740 local terms energy: -141.064943 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -433.311777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.311777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.311777 (E_RNA) where: Base-Base interactions energy: -286.279 where: short stacking energy: -135.428 Base-Backbone interact. energy: -0.089 local terms energy: -146.943745 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -42.620 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: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -407.145173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.145173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.145173 (E_RNA) where: Base-Base interactions energy: -272.194 where: short stacking energy: -119.470 Base-Backbone interact. energy: -0.113 local terms energy: -134.838088 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -34.888 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: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -409.397865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.397865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.397865 (E_RNA) where: Base-Base interactions energy: -280.313 where: short stacking energy: -126.594 Base-Backbone interact. energy: -0.049 local terms energy: -129.036408 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -364.106781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.106781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.106781 (E_RNA) where: Base-Base interactions energy: -251.058 where: short stacking energy: -113.310 Base-Backbone interact. energy: 1.516 local terms energy: -114.564189 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -25.160 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: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -249.343987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.343987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.343987 (E_RNA) where: Base-Base interactions energy: -147.909 where: short stacking energy: -96.111 Base-Backbone interact. energy: -0.459 local terms energy: -100.976817 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -17.465 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: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -128.195366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.195366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.195366 (E_RNA) where: Base-Base interactions energy: -36.770 where: short stacking energy: -33.996 Base-Backbone interact. energy: 0.334 local terms energy: -91.759418 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -1.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -151.520893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.520893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.520893 (E_RNA) where: Base-Base interactions energy: -59.663 where: short stacking energy: -59.487 Base-Backbone interact. energy: -0.156 local terms energy: -91.701445 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -11.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -450.701285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.701285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.701285 (E_RNA) where: Base-Base interactions energy: -304.466 where: short stacking energy: -146.015 Base-Backbone interact. energy: -0.009 local terms energy: -146.226538 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -42.991 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: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -457.469352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.469352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.469352 (E_RNA) where: Base-Base interactions energy: -306.277 where: short stacking energy: -140.527 Base-Backbone interact. energy: -0.524 local terms energy: -150.667669 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -441.401167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.401167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.401167 (E_RNA) where: Base-Base interactions energy: -289.091 where: short stacking energy: -138.382 Base-Backbone interact. energy: 0.392 local terms energy: -152.702509 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -39.891 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: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -422.660712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.660712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.660712 (E_RNA) where: Base-Base interactions energy: -289.146 where: short stacking energy: -114.332 Base-Backbone interact. energy: -0.161 local terms energy: -133.353873 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -28.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -416.470829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.470829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.470829 (E_RNA) where: Base-Base interactions energy: -290.067 where: short stacking energy: -144.654 Base-Backbone interact. energy: -0.315 local terms energy: -126.088812 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -46.506 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: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -421.629843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.629843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.629843 (E_RNA) where: Base-Base interactions energy: -283.232 where: short stacking energy: -127.641 Base-Backbone interact. energy: -0.094 local terms energy: -138.303078 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -39.801 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: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -350.242754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.242754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.242754 (E_RNA) where: Base-Base interactions energy: -238.838 where: short stacking energy: -95.938 Base-Backbone interact. energy: -0.407 local terms energy: -110.998271 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -240.496899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.496899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.496899 (E_RNA) where: Base-Base interactions energy: -137.767 where: short stacking energy: -68.666 Base-Backbone interact. energy: -0.340 local terms energy: -102.390163 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -13.760 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: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -140.614515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.614515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.614515 (E_RNA) where: Base-Base interactions energy: -62.847 where: short stacking energy: -40.959 Base-Backbone interact. energy: -0.514 local terms energy: -77.253120 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -4.995 tors. eta vs tors. theta energy: -1.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -143.047028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.047028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.047028 (E_RNA) where: Base-Base interactions energy: -46.238 where: short stacking energy: -46.067 Base-Backbone interact. energy: -0.200 local terms energy: -96.608807 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -5.519 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: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -442.539648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.539648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.539648 (E_RNA) where: Base-Base interactions energy: -300.662 where: short stacking energy: -149.659 Base-Backbone interact. energy: -0.014 local terms energy: -141.863486 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -44.234 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: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -466.152029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.152029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.152029 (E_RNA) where: Base-Base interactions energy: -321.459 where: short stacking energy: -142.663 Base-Backbone interact. energy: 1.536 local terms energy: -146.229286 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -39.068 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: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -436.238615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.238615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.238615 (E_RNA) where: Base-Base interactions energy: -298.242 where: short stacking energy: -138.507 Base-Backbone interact. energy: -0.211 local terms energy: -137.785543 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -39.959 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: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -431.218330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.218330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.218330 (E_RNA) where: Base-Base interactions energy: -301.121 where: short stacking energy: -128.194 Base-Backbone interact. energy: -0.547 local terms energy: -129.550385 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -436.739584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.739584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.739584 (E_RNA) where: Base-Base interactions energy: -298.204 where: short stacking energy: -122.588 Base-Backbone interact. energy: -0.057 local terms energy: -138.478047 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -404.244818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.244818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.244818 (E_RNA) where: Base-Base interactions energy: -269.116 where: short stacking energy: -122.811 Base-Backbone interact. energy: -0.058 local terms energy: -135.071541 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -35.598 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: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -373.193820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.193820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.193820 (E_RNA) where: Base-Base interactions energy: -264.931 where: short stacking energy: -119.934 Base-Backbone interact. energy: 1.458 local terms energy: -109.720394 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -23.063 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: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -251.403216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.403216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.403216 (E_RNA) where: Base-Base interactions energy: -148.039 where: short stacking energy: -78.329 Base-Backbone interact. energy: -0.280 local terms energy: -103.084268 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -14.492 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: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -139.409518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.409518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.409518 (E_RNA) where: Base-Base interactions energy: -52.361 where: short stacking energy: -47.215 Base-Backbone interact. energy: -1.485 local terms energy: -85.563888 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: -7.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -133.080073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.080073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.080073 (E_RNA) where: Base-Base interactions energy: -48.026 where: short stacking energy: -41.161 Base-Backbone interact. energy: -0.250 local terms energy: -84.803759 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -3.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -473.060556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.060556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.060556 (E_RNA) where: Base-Base interactions energy: -324.193 where: short stacking energy: -145.858 Base-Backbone interact. energy: 0.919 local terms energy: -149.786428 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -455.601949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.601949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.601949 (E_RNA) where: Base-Base interactions energy: -312.127 where: short stacking energy: -138.436 Base-Backbone interact. energy: -0.300 local terms energy: -143.175679 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -422.573995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.573995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.573995 (E_RNA) where: Base-Base interactions energy: -284.327 where: short stacking energy: -127.688 Base-Backbone interact. energy: -0.173 local terms energy: -138.074168 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -430.349537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.349537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.349537 (E_RNA) where: Base-Base interactions energy: -288.903 where: short stacking energy: -131.368 Base-Backbone interact. energy: -0.244 local terms energy: -141.203162 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -434.253816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.253816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.253816 (E_RNA) where: Base-Base interactions energy: -294.744 where: short stacking energy: -120.869 Base-Backbone interact. energy: -0.146 local terms energy: -139.364307 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -414.828568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.828568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.828568 (E_RNA) where: Base-Base interactions energy: -284.098 where: short stacking energy: -131.802 Base-Backbone interact. energy: -0.822 local terms energy: -129.908888 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -363.389343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.389343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.389343 (E_RNA) where: Base-Base interactions energy: -254.992 where: short stacking energy: -103.051 Base-Backbone interact. energy: -0.250 local terms energy: -108.147468 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -220.397339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.397339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.397339 (E_RNA) where: Base-Base interactions energy: -130.429 where: short stacking energy: -72.724 Base-Backbone interact. energy: 0.630 local terms energy: -90.598463 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -5.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -152.226097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.226097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.226097 (E_RNA) where: Base-Base interactions energy: -52.614 where: short stacking energy: -47.451 Base-Backbone interact. energy: 0.717 local terms energy: -100.328307 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -11.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -127.615255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.615255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.615255 (E_RNA) where: Base-Base interactions energy: -48.299 where: short stacking energy: -22.824 Base-Backbone interact. energy: -0.939 local terms energy: -78.377294 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: 3.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -471.427031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.427031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.427031 (E_RNA) where: Base-Base interactions energy: -318.486 where: short stacking energy: -135.715 Base-Backbone interact. energy: -0.011 local terms energy: -152.930568 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -41.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -438.819517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.819517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.819517 (E_RNA) where: Base-Base interactions energy: -298.163 where: short stacking energy: -126.937 Base-Backbone interact. energy: -0.051 local terms energy: -140.606005 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -451.434435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.434435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.434435 (E_RNA) where: Base-Base interactions energy: -308.709 where: short stacking energy: -141.116 Base-Backbone interact. energy: -0.012 local terms energy: -142.712529 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -431.292231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.292231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.292231 (E_RNA) where: Base-Base interactions energy: -286.583 where: short stacking energy: -125.649 Base-Backbone interact. energy: -0.220 local terms energy: -144.489716 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -34.246 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: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -409.027820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.027820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.027820 (E_RNA) where: Base-Base interactions energy: -286.694 where: short stacking energy: -110.860 Base-Backbone interact. energy: -0.126 local terms energy: -122.207810 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -359.325360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.325360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.325360 (E_RNA) where: Base-Base interactions energy: -229.643 where: short stacking energy: -96.002 Base-Backbone interact. energy: -0.083 local terms energy: -129.599076 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -23.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -373.128043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.128043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.128043 (E_RNA) where: Base-Base interactions energy: -253.179 where: short stacking energy: -110.855 Base-Backbone interact. energy: -0.221 local terms energy: -119.727447 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -12.359 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: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -241.253235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.253235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.253235 (E_RNA) where: Base-Base interactions energy: -150.058 where: short stacking energy: -83.092 Base-Backbone interact. energy: -0.467 local terms energy: -90.728720 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -10.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -139.690548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.690548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.690548 (E_RNA) where: Base-Base interactions energy: -58.498 where: short stacking energy: -43.774 Base-Backbone interact. energy: 0.205 local terms energy: -81.398046 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -0.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -130.518509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.518509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.518509 (E_RNA) where: Base-Base interactions energy: -54.874 where: short stacking energy: -47.095 Base-Backbone interact. energy: -0.716 local terms energy: -74.928917 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -439.758697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.758697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.758697 (E_RNA) where: Base-Base interactions energy: -298.167 where: short stacking energy: -143.064 Base-Backbone interact. energy: -0.740 local terms energy: -140.851505 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -459.873481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.873481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.873481 (E_RNA) where: Base-Base interactions energy: -315.211 where: short stacking energy: -138.325 Base-Backbone interact. energy: -0.175 local terms energy: -144.487603 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -449.146192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.146192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.146192 (E_RNA) where: Base-Base interactions energy: -300.849 where: short stacking energy: -141.498 Base-Backbone interact. energy: -0.081 local terms energy: -148.215806 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -436.223195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.223195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.223195 (E_RNA) where: Base-Base interactions energy: -304.111 where: short stacking energy: -132.846 Base-Backbone interact. energy: 0.112 local terms energy: -132.224634 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -402.301435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.301435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.301435 (E_RNA) where: Base-Base interactions energy: -282.549 where: short stacking energy: -115.592 Base-Backbone interact. energy: 1.829 local terms energy: -121.581474 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -392.301004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.301004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.301004 (E_RNA) where: Base-Base interactions energy: -283.286 where: short stacking energy: -114.636 Base-Backbone interact. energy: 0.206 local terms energy: -109.220903 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -31.251 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: 406 Temperature: 1.200000 Total energy: -407.491144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.491144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.491144 (E_RNA) where: Base-Base interactions energy: -281.808 where: short stacking energy: -136.311 Base-Backbone interact. energy: -0.021 local terms energy: -125.662121 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -256.773982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.773982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.773982 (E_RNA) where: Base-Base interactions energy: -153.689 where: short stacking energy: -81.840 Base-Backbone interact. energy: -0.255 local terms energy: -102.830749 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -14.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -146.165553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.165553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.165553 (E_RNA) where: Base-Base interactions energy: -62.726 where: short stacking energy: -42.375 Base-Backbone interact. energy: -0.344 local terms energy: -83.096024 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -1.099 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: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -130.985840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.985840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.985840 (E_RNA) where: Base-Base interactions energy: -61.717 where: short stacking energy: -47.982 Base-Backbone interact. energy: 0.867 local terms energy: -70.135942 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -4.649 tors. eta vs tors. theta energy: 3.847 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: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -443.115193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.115193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.115193 (E_RNA) where: Base-Base interactions energy: -297.795 where: short stacking energy: -134.064 Base-Backbone interact. energy: -0.289 local terms energy: -145.030945 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -451.413482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.413482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.413482 (E_RNA) where: Base-Base interactions energy: -309.885 where: short stacking energy: -142.763 Base-Backbone interact. energy: -0.459 local terms energy: -141.069590 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -447.622695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.622695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.622695 (E_RNA) where: Base-Base interactions energy: -314.635 where: short stacking energy: -133.776 Base-Backbone interact. energy: -0.129 local terms energy: -132.858164 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -35.353 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: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -441.088588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.088588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.088588 (E_RNA) where: Base-Base interactions energy: -286.762 where: short stacking energy: -136.321 Base-Backbone interact. energy: -0.569 local terms energy: -153.757352 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -410.004584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.004584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.004584 (E_RNA) where: Base-Base interactions energy: -276.560 where: short stacking energy: -114.792 Base-Backbone interact. energy: -0.740 local terms energy: -132.704613 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -29.875 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: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -412.852766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.852766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.852766 (E_RNA) where: Base-Base interactions energy: -277.487 where: short stacking energy: -125.878 Base-Backbone interact. energy: -0.137 local terms energy: -135.227987 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -379.783814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.783814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.783814 (E_RNA) where: Base-Base interactions energy: -268.053 where: short stacking energy: -118.127 Base-Backbone interact. energy: -0.045 local terms energy: -111.686255 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -28.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -267.902534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.902534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.902534 (E_RNA) where: Base-Base interactions energy: -161.791 where: short stacking energy: -80.214 Base-Backbone interact. energy: -0.076 local terms energy: -106.035815 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -12.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -133.286609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.286609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.286609 (E_RNA) where: Base-Base interactions energy: -44.498 where: short stacking energy: -32.635 Base-Backbone interact. energy: -0.986 local terms energy: -87.802162 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: 0.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -124.524469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.524469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.524469 (E_RNA) where: Base-Base interactions energy: -57.554 where: short stacking energy: -42.583 Base-Backbone interact. energy: -0.605 local terms energy: -66.365569 where: bonds (distance) C4'-P energy: -8.796 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -0.289 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: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -468.501087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.501087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.501087 (E_RNA) where: Base-Base interactions energy: -313.251 where: short stacking energy: -154.208 Base-Backbone interact. energy: -0.792 local terms energy: -154.457231 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -24.470 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: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -452.410782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.410782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.410782 (E_RNA) where: Base-Base interactions energy: -311.954 where: short stacking energy: -144.162 Base-Backbone interact. energy: -0.170 local terms energy: -140.287085 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -465.198891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.198891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.198891 (E_RNA) where: Base-Base interactions energy: -321.522 where: short stacking energy: -142.251 Base-Backbone interact. energy: 0.009 local terms energy: -143.685999 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -419.929786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.929786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.929786 (E_RNA) where: Base-Base interactions energy: -283.731 where: short stacking energy: -122.721 Base-Backbone interact. energy: -0.128 local terms energy: -136.070385 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -419.250154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.250154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.250154 (E_RNA) where: Base-Base interactions energy: -293.092 where: short stacking energy: -120.939 Base-Backbone interact. energy: -1.664 local terms energy: -124.493894 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -36.672 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: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -405.606476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.606476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.606476 (E_RNA) where: Base-Base interactions energy: -271.396 where: short stacking energy: -121.652 Base-Backbone interact. energy: -0.248 local terms energy: -133.962667 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -11.927 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: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -382.498169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.498169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.498169 (E_RNA) where: Base-Base interactions energy: -260.613 where: short stacking energy: -115.104 Base-Backbone interact. energy: 1.976 local terms energy: -123.861796 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -35.341 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: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -230.791565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.791565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.791565 (E_RNA) where: Base-Base interactions energy: -142.875 where: short stacking energy: -68.836 Base-Backbone interact. energy: -0.373 local terms energy: -87.543984 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -7.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -156.584870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.584870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.584870 (E_RNA) where: Base-Base interactions energy: -69.686 where: short stacking energy: -66.839 Base-Backbone interact. energy: -1.140 local terms energy: -85.758546 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -12.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -141.984107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.984107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.984107 (E_RNA) where: Base-Base interactions energy: -47.973 where: short stacking energy: -38.223 Base-Backbone interact. energy: -0.550 local terms energy: -93.460803 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -2.421 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: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -467.386711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.386711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.386711 (E_RNA) where: Base-Base interactions energy: -307.923 where: short stacking energy: -146.047 Base-Backbone interact. energy: -0.001 local terms energy: -159.462565 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -20.881 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: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -464.889624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.889624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.889624 (E_RNA) where: Base-Base interactions energy: -316.732 where: short stacking energy: -136.219 Base-Backbone interact. energy: -0.309 local terms energy: -147.848238 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -440.515877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.515877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.515877 (E_RNA) where: Base-Base interactions energy: -295.131 where: short stacking energy: -132.344 Base-Backbone interact. energy: -0.075 local terms energy: -145.309366 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -421.367183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.367183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.367183 (E_RNA) where: Base-Base interactions energy: -283.310 where: short stacking energy: -120.317 Base-Backbone interact. energy: -0.489 local terms energy: -137.568505 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -412.020931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.020931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.020931 (E_RNA) where: Base-Base interactions energy: -282.417 where: short stacking energy: -127.930 Base-Backbone interact. energy: -0.229 local terms energy: -129.375193 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -411.737433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.737433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.737433 (E_RNA) where: Base-Base interactions energy: -279.271 where: short stacking energy: -129.743 Base-Backbone interact. energy: 0.013 local terms energy: -132.479784 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -354.864429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.864429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.864429 (E_RNA) where: Base-Base interactions energy: -239.955 where: short stacking energy: -105.650 Base-Backbone interact. energy: -0.104 local terms energy: -114.805177 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -26.921 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: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -209.724591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.724591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.724591 (E_RNA) where: Base-Base interactions energy: -112.159 where: short stacking energy: -53.181 Base-Backbone interact. energy: -0.530 local terms energy: -97.035699 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -149.839282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.839282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.839282 (E_RNA) where: Base-Base interactions energy: -59.238 where: short stacking energy: -50.490 Base-Backbone interact. energy: -0.994 local terms energy: -89.607291 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -8.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -161.935806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.935806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.935806 (E_RNA) where: Base-Base interactions energy: -94.266 where: short stacking energy: -33.437 Base-Backbone interact. energy: -0.571 local terms energy: -67.098489 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -8.565 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: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -483.332373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.332373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.332373 (E_RNA) where: Base-Base interactions energy: -334.996 where: short stacking energy: -149.658 Base-Backbone interact. energy: -0.208 local terms energy: -148.129321 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -39.038 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: 410 Temperature: 0.950000 Total energy: -455.021597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.021597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.021597 (E_RNA) where: Base-Base interactions energy: -308.535 where: short stacking energy: -140.721 Base-Backbone interact. energy: -0.040 local terms energy: -146.446697 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -447.261547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.261547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.261547 (E_RNA) where: Base-Base interactions energy: -306.080 where: short stacking energy: -141.855 Base-Backbone interact. energy: -0.112 local terms energy: -141.069274 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -43.145 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: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -420.629864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.629864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.629864 (E_RNA) where: Base-Base interactions energy: -299.453 where: short stacking energy: -108.844 Base-Backbone interact. energy: 0.595 local terms energy: -121.771866 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -426.308315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.308315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.308315 (E_RNA) where: Base-Base interactions energy: -293.244 where: short stacking energy: -134.048 Base-Backbone interact. energy: -0.199 local terms energy: -132.865889 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -415.513511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.513511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.513511 (E_RNA) where: Base-Base interactions energy: -289.399 where: short stacking energy: -129.268 Base-Backbone interact. energy: -0.955 local terms energy: -125.159851 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -315.390390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.390390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.390390 (E_RNA) where: Base-Base interactions energy: -211.323 where: short stacking energy: -97.744 Base-Backbone interact. energy: 0.179 local terms energy: -104.245881 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -17.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -205.851710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.851710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.851710 (E_RNA) where: Base-Base interactions energy: -102.445 where: short stacking energy: -56.118 Base-Backbone interact. energy: 1.717 local terms energy: -105.123532 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -8.110 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: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -152.103230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.103230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.103230 (E_RNA) where: Base-Base interactions energy: -58.509 where: short stacking energy: -58.330 Base-Backbone interact. energy: -0.086 local terms energy: -93.508491 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -13.511 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: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -133.199961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.199961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.199961 (E_RNA) where: Base-Base interactions energy: -41.096 where: short stacking energy: -35.675 Base-Backbone interact. energy: -0.341 local terms energy: -91.762918 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -1.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -477.495363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.495363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.495363 (E_RNA) where: Base-Base interactions energy: -326.203 where: short stacking energy: -140.198 Base-Backbone interact. energy: -0.278 local terms energy: -151.014657 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -461.781848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.781848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.781848 (E_RNA) where: Base-Base interactions energy: -312.600 where: short stacking energy: -147.583 Base-Backbone interact. energy: -0.077 local terms energy: -149.104710 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -447.827297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.827297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.827297 (E_RNA) where: Base-Base interactions energy: -298.335 where: short stacking energy: -141.253 Base-Backbone interact. energy: -0.255 local terms energy: -149.237149 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -417.600918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.600918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.600918 (E_RNA) where: Base-Base interactions energy: -280.379 where: short stacking energy: -120.877 Base-Backbone interact. energy: -0.126 local terms energy: -137.095532 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -401.469161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.469161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.469161 (E_RNA) where: Base-Base interactions energy: -275.613 where: short stacking energy: -105.517 Base-Backbone interact. energy: -0.266 local terms energy: -125.590516 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -21.291 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: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -395.592628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.592628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.592628 (E_RNA) where: Base-Base interactions energy: -268.592 where: short stacking energy: -126.072 Base-Backbone interact. energy: -0.015 local terms energy: -126.985454 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -348.743225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.743225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.743225 (E_RNA) where: Base-Base interactions energy: -230.143 where: short stacking energy: -102.421 Base-Backbone interact. energy: 3.791 local terms energy: -122.390939 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -23.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -156.331218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.331218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.331218 (E_RNA) where: Base-Base interactions energy: -57.030 where: short stacking energy: -57.030 Base-Backbone interact. energy: -1.482 local terms energy: -97.819498 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -11.650 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: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -245.079063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.079063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.079063 (E_RNA) where: Base-Base interactions energy: -149.414 where: short stacking energy: -78.615 Base-Backbone interact. energy: 0.875 local terms energy: -96.540503 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -11.188 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: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -136.188636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.188636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.188636 (E_RNA) where: Base-Base interactions energy: -54.222 where: short stacking energy: -44.947 Base-Backbone interact. energy: -0.885 local terms energy: -81.081932 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: 0.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -472.354902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.354902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.354902 (E_RNA) where: Base-Base interactions energy: -330.851 where: short stacking energy: -142.435 Base-Backbone interact. energy: -0.109 local terms energy: -141.394723 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -35.640 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: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -442.698296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.698296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.698296 (E_RNA) where: Base-Base interactions energy: -293.413 where: short stacking energy: -130.494 Base-Backbone interact. energy: -0.220 local terms energy: -149.065688 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -437.714052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.714052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.714052 (E_RNA) where: Base-Base interactions energy: -292.279 where: short stacking energy: -126.401 Base-Backbone interact. energy: -0.169 local terms energy: -145.265459 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -39.527 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: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -431.625757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.625757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.625757 (E_RNA) where: Base-Base interactions energy: -290.129 where: short stacking energy: -129.349 Base-Backbone interact. energy: -0.040 local terms energy: -141.456958 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -412.441819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.441819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.441819 (E_RNA) where: Base-Base interactions energy: -296.182 where: short stacking energy: -134.057 Base-Backbone interact. energy: 0.117 local terms energy: -116.377105 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -421.228685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.228685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.228685 (E_RNA) where: Base-Base interactions energy: -292.037 where: short stacking energy: -132.420 Base-Backbone interact. energy: 1.237 local terms energy: -130.428798 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -350.568079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.568079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.568079 (E_RNA) where: Base-Base interactions energy: -242.526 where: short stacking energy: -102.073 Base-Backbone interact. energy: -0.055 local terms energy: -107.987562 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -26.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -146.072358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.072358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.072358 (E_RNA) where: Base-Base interactions energy: -59.035 where: short stacking energy: -58.651 Base-Backbone interact. energy: 0.073 local terms energy: -87.110385 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -8.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -259.300543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.300543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.300543 (E_RNA) where: Base-Base interactions energy: -167.825 where: short stacking energy: -80.826 Base-Backbone interact. energy: -0.155 local terms energy: -91.319974 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -10.969 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: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -137.143444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.143444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.143444 (E_RNA) where: Base-Base interactions energy: -55.535 where: short stacking energy: -37.313 Base-Backbone interact. energy: -0.429 local terms energy: -81.179000 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: 2.696 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: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -469.642587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.642587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.642587 (E_RNA) where: Base-Base interactions energy: -321.076 where: short stacking energy: -129.766 Base-Backbone interact. energy: -0.516 local terms energy: -148.050802 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -37.847 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: 413 Temperature: 0.950000 Total energy: -449.931305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.931305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.931305 (E_RNA) where: Base-Base interactions energy: -300.853 where: short stacking energy: -146.866 Base-Backbone interact. energy: -0.007 local terms energy: -149.071997 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -444.423958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.423958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.423958 (E_RNA) where: Base-Base interactions energy: -295.983 where: short stacking energy: -138.977 Base-Backbone interact. energy: -0.006 local terms energy: -148.434340 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -42.014 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: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -430.233360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.233360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.233360 (E_RNA) where: Base-Base interactions energy: -283.587 where: short stacking energy: -128.163 Base-Backbone interact. energy: -0.002 local terms energy: -146.644626 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -38.006 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: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -406.298428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.298428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.298428 (E_RNA) where: Base-Base interactions energy: -285.652 where: short stacking energy: -130.176 Base-Backbone interact. energy: -0.031 local terms energy: -120.615767 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -33.972 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: 413 Temperature: 1.150000 Total energy: -349.412312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.412312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.412312 (E_RNA) where: Base-Base interactions energy: -234.476 where: short stacking energy: -103.316 Base-Backbone interact. energy: -0.221 local terms energy: -114.715899 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -358.044603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.044603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.044603 (E_RNA) where: Base-Base interactions energy: -253.820 where: short stacking energy: -102.679 Base-Backbone interact. energy: -0.410 local terms energy: -103.814780 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -17.075 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: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -273.418501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.418501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.418501 (E_RNA) where: Base-Base interactions energy: -165.665 where: short stacking energy: -80.478 Base-Backbone interact. energy: -0.707 local terms energy: -107.045986 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -18.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -139.647737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.647737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.647737 (E_RNA) where: Base-Base interactions energy: -57.070 where: short stacking energy: -47.027 Base-Backbone interact. energy: -0.397 local terms energy: -82.180954 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: 4.267 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: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -124.048939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.048939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.048939 (E_RNA) where: Base-Base interactions energy: -46.078 where: short stacking energy: -44.413 Base-Backbone interact. energy: -0.961 local terms energy: -77.009553 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -5.080 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: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -463.609362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.609362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.609362 (E_RNA) where: Base-Base interactions energy: -309.025 where: short stacking energy: -140.553 Base-Backbone interact. energy: -0.043 local terms energy: -154.541693 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -46.130 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: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -457.176485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.176485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.176485 (E_RNA) where: Base-Base interactions energy: -308.368 where: short stacking energy: -142.675 Base-Backbone interact. energy: 0.221 local terms energy: -149.028636 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -451.512753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.512753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.512753 (E_RNA) where: Base-Base interactions energy: -298.707 where: short stacking energy: -141.323 Base-Backbone interact. energy: -0.356 local terms energy: -152.449973 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -43.668 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: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -433.666484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.666484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.666484 (E_RNA) where: Base-Base interactions energy: -294.243 where: short stacking energy: -140.667 Base-Backbone interact. energy: 0.534 local terms energy: -139.957408 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -427.339713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.339713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.339713 (E_RNA) where: Base-Base interactions energy: -282.214 where: short stacking energy: -137.624 Base-Backbone interact. energy: -0.292 local terms energy: -144.833517 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -381.782126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.782126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.782126 (E_RNA) where: Base-Base interactions energy: -268.315 where: short stacking energy: -119.667 Base-Backbone interact. energy: 1.933 local terms energy: -115.399574 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -344.062945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.062945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.062945 (E_RNA) where: Base-Base interactions energy: -230.183 where: short stacking energy: -93.193 Base-Backbone interact. energy: -0.699 local terms energy: -113.180502 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -243.837253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.837253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.837253 (E_RNA) where: Base-Base interactions energy: -143.421 where: short stacking energy: -83.544 Base-Backbone interact. energy: -0.275 local terms energy: -100.141016 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -15.155 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: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -142.411243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.411243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.411243 (E_RNA) where: Base-Base interactions energy: -51.126 where: short stacking energy: -45.668 Base-Backbone interact. energy: 2.863 local terms energy: -94.148966 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -9.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -131.064244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.064244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.064244 (E_RNA) where: Base-Base interactions energy: -59.895 where: short stacking energy: -58.701 Base-Backbone interact. energy: -0.104 local terms energy: -71.065857 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -13.451 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: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -467.071758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.071758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.071758 (E_RNA) where: Base-Base interactions energy: -314.478 where: short stacking energy: -154.456 Base-Backbone interact. energy: -0.013 local terms energy: -152.580740 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -46.112 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: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -463.623202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.623202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.623202 (E_RNA) where: Base-Base interactions energy: -306.131 where: short stacking energy: -147.513 Base-Backbone interact. energy: -0.020 local terms energy: -157.472775 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -22.431 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: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -438.433760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.433760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.433760 (E_RNA) where: Base-Base interactions energy: -304.801 where: short stacking energy: -127.651 Base-Backbone interact. energy: -1.146 local terms energy: -132.487515 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -432.333053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.333053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.333053 (E_RNA) where: Base-Base interactions energy: -287.709 where: short stacking energy: -130.874 Base-Backbone interact. energy: 0.367 local terms energy: -144.991106 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -418.269053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.269053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.269053 (E_RNA) where: Base-Base interactions energy: -281.574 where: short stacking energy: -129.323 Base-Backbone interact. energy: -0.041 local terms energy: -136.653342 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -38.854 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: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -392.052868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.052868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.052868 (E_RNA) where: Base-Base interactions energy: -263.700 where: short stacking energy: -127.036 Base-Backbone interact. energy: 1.617 local terms energy: -129.969891 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -31.264 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: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -340.409700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.409700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.409700 (E_RNA) where: Base-Base interactions energy: -221.679 where: short stacking energy: -101.366 Base-Backbone interact. energy: -1.173 local terms energy: -117.557889 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -233.958927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.958927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.958927 (E_RNA) where: Base-Base interactions energy: -139.945 where: short stacking energy: -78.876 Base-Backbone interact. energy: -0.770 local terms energy: -93.244026 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -11.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -138.572348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.572348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.572348 (E_RNA) where: Base-Base interactions energy: -52.773 where: short stacking energy: -49.853 Base-Backbone interact. energy: 1.228 local terms energy: -87.026606 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -4.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -126.792595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.792595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.792595 (E_RNA) where: Base-Base interactions energy: -59.085 where: short stacking energy: -40.059 Base-Backbone interact. energy: -0.586 local terms energy: -67.122061 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -10.442 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: 2.324 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: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -471.627754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.627754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.627754 (E_RNA) where: Base-Base interactions energy: -316.502 where: short stacking energy: -154.120 Base-Backbone interact. energy: -0.245 local terms energy: -154.880847 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -452.594442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.594442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.594442 (E_RNA) where: Base-Base interactions energy: -301.823 where: short stacking energy: -146.946 Base-Backbone interact. energy: -0.045 local terms energy: -150.727207 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -442.228298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.228298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.228298 (E_RNA) where: Base-Base interactions energy: -290.863 where: short stacking energy: -132.977 Base-Backbone interact. energy: -0.003 local terms energy: -151.362815 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -432.551543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.551543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.551543 (E_RNA) where: Base-Base interactions energy: -299.288 where: short stacking energy: -133.265 Base-Backbone interact. energy: -0.009 local terms energy: -133.254327 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -395.636345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.636345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.636345 (E_RNA) where: Base-Base interactions energy: -266.609 where: short stacking energy: -121.924 Base-Backbone interact. energy: -0.115 local terms energy: -128.911868 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -33.530 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: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -416.937004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.937004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.937004 (E_RNA) where: Base-Base interactions energy: -269.437 where: short stacking energy: -126.175 Base-Backbone interact. energy: -0.107 local terms energy: -147.392869 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -41.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -341.826801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.826801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.826801 (E_RNA) where: Base-Base interactions energy: -236.296 where: short stacking energy: -108.442 Base-Backbone interact. energy: -0.094 local terms energy: -105.436486 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -17.191 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: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -230.706361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.706361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.706361 (E_RNA) where: Base-Base interactions energy: -128.689 where: short stacking energy: -73.545 Base-Backbone interact. energy: 1.384 local terms energy: -103.401703 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -14.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -128.441521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.441521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.441521 (E_RNA) where: Base-Base interactions energy: -43.565 where: short stacking energy: -39.820 Base-Backbone interact. energy: -0.204 local terms energy: -84.672176 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: 0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -148.169279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.169279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.169279 (E_RNA) where: Base-Base interactions energy: -66.199 where: short stacking energy: -38.464 Base-Backbone interact. energy: -0.499 local terms energy: -81.471654 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: 2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -465.428454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.428454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.428454 (E_RNA) where: Base-Base interactions energy: -313.292 where: short stacking energy: -145.301 Base-Backbone interact. energy: -0.020 local terms energy: -152.115914 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -41.930 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: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -463.901432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.901432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.901432 (E_RNA) where: Base-Base interactions energy: -305.011 where: short stacking energy: -147.496 Base-Backbone interact. energy: -0.107 local terms energy: -158.783894 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -44.811 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: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -445.997534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.997534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.997534 (E_RNA) where: Base-Base interactions energy: -307.345 where: short stacking energy: -141.491 Base-Backbone interact. energy: -0.340 local terms energy: -138.313214 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -44.361 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: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -418.141393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.141393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.141393 (E_RNA) where: Base-Base interactions energy: -286.560 where: short stacking energy: -134.286 Base-Backbone interact. energy: -0.248 local terms energy: -131.333166 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -34.034 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: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -425.495818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.495818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.495818 (E_RNA) where: Base-Base interactions energy: -293.040 where: short stacking energy: -126.992 Base-Backbone interact. energy: -0.220 local terms energy: -132.235864 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -403.479648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.479648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.479648 (E_RNA) where: Base-Base interactions energy: -277.168 where: short stacking energy: -125.354 Base-Backbone interact. energy: -0.317 local terms energy: -125.994473 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -32.746 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: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -341.296469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.296469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.296469 (E_RNA) where: Base-Base interactions energy: -216.311 where: short stacking energy: -88.710 Base-Backbone interact. energy: -1.585 local terms energy: -123.400840 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -223.881902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.881902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.881902 (E_RNA) where: Base-Base interactions energy: -122.866 where: short stacking energy: -71.045 Base-Backbone interact. energy: 0.034 local terms energy: -101.050185 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -14.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -159.962103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.962103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.962103 (E_RNA) where: Base-Base interactions energy: -78.956 where: short stacking energy: -48.738 Base-Backbone interact. energy: -1.507 local terms energy: -79.498778 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -4.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -125.917393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.917393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.917393 (E_RNA) where: Base-Base interactions energy: -33.786 where: short stacking energy: -33.371 Base-Backbone interact. energy: -1.565 local terms energy: -90.565911 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: 5.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -461.242835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.242835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.242835 (E_RNA) where: Base-Base interactions energy: -309.178 where: short stacking energy: -142.764 Base-Backbone interact. energy: -0.012 local terms energy: -152.052506 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -449.632751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.632751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.632751 (E_RNA) where: Base-Base interactions energy: -302.194 where: short stacking energy: -137.175 Base-Backbone interact. energy: 0.254 local terms energy: -147.692467 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -40.352 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: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -445.730608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.730608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.730608 (E_RNA) where: Base-Base interactions energy: -307.749 where: short stacking energy: -144.190 Base-Backbone interact. energy: -0.015 local terms energy: -137.966388 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -420.778425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.778425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.778425 (E_RNA) where: Base-Base interactions energy: -282.100 where: short stacking energy: -132.300 Base-Backbone interact. energy: -0.107 local terms energy: -138.571488 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -36.792 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: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -414.543454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.543454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.543454 (E_RNA) where: Base-Base interactions energy: -280.670 where: short stacking energy: -129.469 Base-Backbone interact. energy: -0.001 local terms energy: -133.871635 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -44.354 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: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -397.210119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.210119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.210119 (E_RNA) where: Base-Base interactions energy: -263.589 where: short stacking energy: -114.139 Base-Backbone interact. energy: -0.144 local terms energy: -133.477092 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -34.587 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: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -347.158644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.158644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.158644 (E_RNA) where: Base-Base interactions energy: -218.432 where: short stacking energy: -94.502 Base-Backbone interact. energy: -0.647 local terms energy: -128.079531 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -225.844814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.844814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.844814 (E_RNA) where: Base-Base interactions energy: -137.393 where: short stacking energy: -74.522 Base-Backbone interact. energy: -0.016 local terms energy: -88.435192 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -8.409 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: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -142.049571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.049571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.049571 (E_RNA) where: Base-Base interactions energy: -58.930 where: short stacking energy: -41.858 Base-Backbone interact. energy: 0.895 local terms energy: -84.013847 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -129.086319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.086319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.086319 (E_RNA) where: Base-Base interactions energy: -36.831 where: short stacking energy: -36.931 Base-Backbone interact. energy: -0.423 local terms energy: -91.832481 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -5.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -459.306684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.306684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.306684 (E_RNA) where: Base-Base interactions energy: -306.755 where: short stacking energy: -145.633 Base-Backbone interact. energy: -0.015 local terms energy: -152.536724 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -448.979365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.979365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.979365 (E_RNA) where: Base-Base interactions energy: -307.140 where: short stacking energy: -138.703 Base-Backbone interact. energy: -0.100 local terms energy: -141.738832 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -443.529513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.529513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.529513 (E_RNA) where: Base-Base interactions energy: -296.394 where: short stacking energy: -145.693 Base-Backbone interact. energy: -0.015 local terms energy: -147.120037 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -435.370586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.370586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.370586 (E_RNA) where: Base-Base interactions energy: -295.363 where: short stacking energy: -126.134 Base-Backbone interact. energy: -0.002 local terms energy: -140.006466 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -402.154368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.154368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.154368 (E_RNA) where: Base-Base interactions energy: -271.979 where: short stacking energy: -123.682 Base-Backbone interact. energy: -0.411 local terms energy: -129.764646 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -32.150 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: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -401.852442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.852442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.852442 (E_RNA) where: Base-Base interactions energy: -270.692 where: short stacking energy: -122.031 Base-Backbone interact. energy: -0.110 local terms energy: -131.051090 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -325.320578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.320578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.320578 (E_RNA) where: Base-Base interactions energy: -210.335 where: short stacking energy: -97.096 Base-Backbone interact. energy: -0.259 local terms energy: -114.726711 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -248.586795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.586795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.586795 (E_RNA) where: Base-Base interactions energy: -142.116 where: short stacking energy: -76.442 Base-Backbone interact. energy: -1.238 local terms energy: -105.232678 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -10.734 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: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -151.236699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.236699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.236699 (E_RNA) where: Base-Base interactions energy: -75.270 where: short stacking energy: -63.722 Base-Backbone interact. energy: 0.274 local terms energy: -76.241095 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -8.925 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: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -132.093066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.093066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.093066 (E_RNA) where: Base-Base interactions energy: -45.466 where: short stacking energy: -29.398 Base-Backbone interact. energy: -0.831 local terms energy: -85.796146 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -4.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -470.867268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.867268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.867268 (E_RNA) where: Base-Base interactions energy: -312.253 where: short stacking energy: -154.298 Base-Backbone interact. energy: 0.613 local terms energy: -159.227564 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -450.656702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.656702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.656702 (E_RNA) where: Base-Base interactions energy: -308.454 where: short stacking energy: -137.912 Base-Backbone interact. energy: -0.449 local terms energy: -141.753851 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -443.289554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.289554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.289554 (E_RNA) where: Base-Base interactions energy: -288.529 where: short stacking energy: -133.493 Base-Backbone interact. energy: -0.359 local terms energy: -154.400734 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -43.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -435.428407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.428407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.428407 (E_RNA) where: Base-Base interactions energy: -293.480 where: short stacking energy: -126.848 Base-Backbone interact. energy: -0.027 local terms energy: -141.921513 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -42.094 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: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -403.613158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.613158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.613158 (E_RNA) where: Base-Base interactions energy: -282.625 where: short stacking energy: -119.224 Base-Backbone interact. energy: -0.259 local terms energy: -120.729764 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -31.430 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: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -368.672307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.672307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.672307 (E_RNA) where: Base-Base interactions energy: -263.312 where: short stacking energy: -113.868 Base-Backbone interact. energy: -0.137 local terms energy: -105.223289 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -24.352 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: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -339.457851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.457851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.457851 (E_RNA) where: Base-Base interactions energy: -236.980 where: short stacking energy: -96.121 Base-Backbone interact. energy: -0.829 local terms energy: -101.649255 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -23.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -240.434289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.434289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.434289 (E_RNA) where: Base-Base interactions energy: -137.919 where: short stacking energy: -69.434 Base-Backbone interact. energy: -0.511 local terms energy: -102.003846 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -10.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -165.695401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.695401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.695401 (E_RNA) where: Base-Base interactions energy: -68.714 where: short stacking energy: -68.002 Base-Backbone interact. energy: 0.574 local terms energy: -97.554606 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -12.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -132.683112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.683112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.683112 (E_RNA) where: Base-Base interactions energy: -48.523 where: short stacking energy: -32.039 Base-Backbone interact. energy: -0.833 local terms energy: -83.327286 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: 1.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -451.538650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.538650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.538650 (E_RNA) where: Base-Base interactions energy: -304.962 where: short stacking energy: -133.196 Base-Backbone interact. energy: -0.028 local terms energy: -146.548154 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -20.250 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: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -455.128891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.128891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.128891 (E_RNA) where: Base-Base interactions energy: -304.377 where: short stacking energy: -131.002 Base-Backbone interact. energy: -0.835 local terms energy: -149.916519 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -39.283 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: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -456.152771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.152771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.152771 (E_RNA) where: Base-Base interactions energy: -300.584 where: short stacking energy: -138.522 Base-Backbone interact. energy: -0.436 local terms energy: -155.132442 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -445.604009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.604009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.604009 (E_RNA) where: Base-Base interactions energy: -302.108 where: short stacking energy: -138.134 Base-Backbone interact. energy: -0.596 local terms energy: -142.899784 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -22.092 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: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -398.538300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.538300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.538300 (E_RNA) where: Base-Base interactions energy: -268.458 where: short stacking energy: -119.113 Base-Backbone interact. energy: -0.162 local terms energy: -129.917927 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -29.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -310.609472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.609472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.609472 (E_RNA) where: Base-Base interactions energy: -207.779 where: short stacking energy: -81.356 Base-Backbone interact. energy: 2.782 local terms energy: -105.613197 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -379.616580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.616580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.616580 (E_RNA) where: Base-Base interactions energy: -262.886 where: short stacking energy: -117.268 Base-Backbone interact. energy: -0.201 local terms energy: -116.529095 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -240.609777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.609777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.609777 (E_RNA) where: Base-Base interactions energy: -130.796 where: short stacking energy: -70.315 Base-Backbone interact. energy: 0.332 local terms energy: -110.146484 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -6.622 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: 421 Temperature: 1.300000 Total energy: -172.143263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.143263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.143263 (E_RNA) where: Base-Base interactions energy: -96.906 where: short stacking energy: -42.211 Base-Backbone interact. energy: -2.414 local terms energy: -72.823118 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: 3.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -132.575198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.575198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.575198 (E_RNA) where: Base-Base interactions energy: -38.840 where: short stacking energy: -37.627 Base-Backbone interact. energy: -0.232 local terms energy: -93.503305 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -0.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -467.323036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.323036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.323036 (E_RNA) where: Base-Base interactions energy: -312.129 where: short stacking energy: -137.771 Base-Backbone interact. energy: -0.183 local terms energy: -155.010531 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -441.584191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.584191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.584191 (E_RNA) where: Base-Base interactions energy: -303.140 where: short stacking energy: -144.151 Base-Backbone interact. energy: 0.342 local terms energy: -138.786413 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -41.063 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: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -454.891850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.891850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.891850 (E_RNA) where: Base-Base interactions energy: -304.159 where: short stacking energy: -143.874 Base-Backbone interact. energy: -0.018 local terms energy: -150.714944 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -438.263395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.263395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.263395 (E_RNA) where: Base-Base interactions energy: -294.122 where: short stacking energy: -138.734 Base-Backbone interact. energy: -0.005 local terms energy: -144.136334 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -21.259 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: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -412.736783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.736783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.736783 (E_RNA) where: Base-Base interactions energy: -290.050 where: short stacking energy: -132.390 Base-Backbone interact. energy: 0.238 local terms energy: -122.924746 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -337.403715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.403715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.403715 (E_RNA) where: Base-Base interactions energy: -231.358 where: short stacking energy: -90.779 Base-Backbone interact. energy: -0.400 local terms energy: -105.645636 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -364.492644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.492644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.492644 (E_RNA) where: Base-Base interactions energy: -252.857 where: short stacking energy: -103.999 Base-Backbone interact. energy: 0.147 local terms energy: -111.783292 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -262.292336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.292336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.292336 (E_RNA) where: Base-Base interactions energy: -162.166 where: short stacking energy: -68.938 Base-Backbone interact. energy: -0.258 local terms energy: -99.868864 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -12.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -133.275863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.275863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.275863 (E_RNA) where: Base-Base interactions energy: -51.681 where: short stacking energy: -38.629 Base-Backbone interact. energy: -0.589 local terms energy: -81.006382 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -132.252702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.252702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.252702 (E_RNA) where: Base-Base interactions energy: -39.960 where: short stacking energy: -34.336 Base-Backbone interact. energy: -0.675 local terms energy: -91.618256 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -3.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -465.464255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.464255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.464255 (E_RNA) where: Base-Base interactions energy: -313.372 where: short stacking energy: -143.422 Base-Backbone interact. energy: -0.009 local terms energy: -152.083680 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -43.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -448.899619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.899619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.899619 (E_RNA) where: Base-Base interactions energy: -309.291 where: short stacking energy: -147.235 Base-Backbone interact. energy: -0.062 local terms energy: -139.545737 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -43.266 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: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -450.826976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.826976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.826976 (E_RNA) where: Base-Base interactions energy: -300.850 where: short stacking energy: -150.312 Base-Backbone interact. energy: -0.041 local terms energy: -149.935311 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -44.515 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: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -417.519338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.519338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.519338 (E_RNA) where: Base-Base interactions energy: -277.574 where: short stacking energy: -125.580 Base-Backbone interact. energy: -0.386 local terms energy: -139.559289 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -424.204587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.204587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.204587 (E_RNA) where: Base-Base interactions energy: -286.810 where: short stacking energy: -121.185 Base-Backbone interact. energy: -0.163 local terms energy: -137.231904 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -390.747646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.747646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.747646 (E_RNA) where: Base-Base interactions energy: -268.236 where: short stacking energy: -122.173 Base-Backbone interact. energy: -0.542 local terms energy: -121.969336 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -339.978297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.978297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.978297 (E_RNA) where: Base-Base interactions energy: -232.869 where: short stacking energy: -91.522 Base-Backbone interact. energy: -0.691 local terms energy: -106.418505 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -19.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -222.723932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.723932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.723932 (E_RNA) where: Base-Base interactions energy: -127.389 where: short stacking energy: -69.141 Base-Backbone interact. energy: -0.153 local terms energy: -95.182085 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -7.505 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: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -141.095395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.095395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.095395 (E_RNA) where: Base-Base interactions energy: -46.088 where: short stacking energy: -41.879 Base-Backbone interact. energy: 1.929 local terms energy: -96.936587 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -8.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -137.197485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.197485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.197485 (E_RNA) where: Base-Base interactions energy: -38.219 where: short stacking energy: -35.051 Base-Backbone interact. energy: -0.941 local terms energy: -98.036860 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -18.988 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: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -448.425109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.425109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.425109 (E_RNA) where: Base-Base interactions energy: -303.859 where: short stacking energy: -135.257 Base-Backbone interact. energy: -0.546 local terms energy: -144.020328 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -38.674 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: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -442.155581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.155581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.155581 (E_RNA) where: Base-Base interactions energy: -303.816 where: short stacking energy: -140.053 Base-Backbone interact. energy: 1.271 local terms energy: -139.610571 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -443.217868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.217868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.217868 (E_RNA) where: Base-Base interactions energy: -292.342 where: short stacking energy: -128.631 Base-Backbone interact. energy: 0.086 local terms energy: -150.961429 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -41.280 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: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -403.278977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.278977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.278977 (E_RNA) where: Base-Base interactions energy: -273.035 where: short stacking energy: -121.471 Base-Backbone interact. energy: -0.048 local terms energy: -130.195528 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -32.562 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: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -413.771467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.771467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.771467 (E_RNA) where: Base-Base interactions energy: -284.695 where: short stacking energy: -124.810 Base-Backbone interact. energy: -0.336 local terms energy: -128.740809 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -410.508928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.508928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.508928 (E_RNA) where: Base-Base interactions energy: -281.468 where: short stacking energy: -132.595 Base-Backbone interact. energy: -0.432 local terms energy: -128.608444 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -41.282 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: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -328.295774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.295774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.295774 (E_RNA) where: Base-Base interactions energy: -216.220 where: short stacking energy: -79.358 Base-Backbone interact. energy: -0.508 local terms energy: -111.567837 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -15.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -241.046536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.046536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.046536 (E_RNA) where: Base-Base interactions energy: -143.937 where: short stacking energy: -78.685 Base-Backbone interact. energy: -0.230 local terms energy: -96.880112 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -12.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -158.930808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.930808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.930808 (E_RNA) where: Base-Base interactions energy: -67.109 where: short stacking energy: -42.969 Base-Backbone interact. energy: -0.456 local terms energy: -91.365643 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -133.188344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.188344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.188344 (E_RNA) where: Base-Base interactions energy: -42.686 where: short stacking energy: -42.686 Base-Backbone interact. energy: 0.787 local terms energy: -91.289675 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -14.239 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: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -455.781778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.781778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.781778 (E_RNA) where: Base-Base interactions energy: -309.287 where: short stacking energy: -148.615 Base-Backbone interact. energy: -0.324 local terms energy: -146.170638 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -464.903248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.903248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.903248 (E_RNA) where: Base-Base interactions energy: -311.010 where: short stacking energy: -145.682 Base-Backbone interact. energy: 0.619 local terms energy: -154.511970 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -453.052880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.052880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.052880 (E_RNA) where: Base-Base interactions energy: -311.511 where: short stacking energy: -147.058 Base-Backbone interact. energy: -0.046 local terms energy: -141.495873 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -438.770897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.770897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.770897 (E_RNA) where: Base-Base interactions energy: -302.930 where: short stacking energy: -144.627 Base-Backbone interact. energy: -0.992 local terms energy: -134.849779 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -409.528062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.528062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.528062 (E_RNA) where: Base-Base interactions energy: -281.607 where: short stacking energy: -129.992 Base-Backbone interact. energy: -0.027 local terms energy: -127.893808 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -33.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -407.130202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.130202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.130202 (E_RNA) where: Base-Base interactions energy: -276.327 where: short stacking energy: -127.424 Base-Backbone interact. energy: -0.349 local terms energy: -130.454015 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -38.678 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: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -331.872268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.872268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.872268 (E_RNA) where: Base-Base interactions energy: -230.557 where: short stacking energy: -102.166 Base-Backbone interact. energy: 0.042 local terms energy: -101.356950 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -19.531 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: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -222.109815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.109815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.109815 (E_RNA) where: Base-Base interactions energy: -122.015 where: short stacking energy: -70.915 Base-Backbone interact. energy: -1.188 local terms energy: -98.906919 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -10.450 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: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -139.187234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.187234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.187234 (E_RNA) where: Base-Base interactions energy: -43.760 where: short stacking energy: -37.452 Base-Backbone interact. energy: -0.970 local terms energy: -94.457682 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -3.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -136.780936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.780936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.780936 (E_RNA) where: Base-Base interactions energy: -58.096 where: short stacking energy: -55.726 Base-Backbone interact. energy: -0.437 local terms energy: -78.248756 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -1.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -462.677121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.677121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.677121 (E_RNA) where: Base-Base interactions energy: -310.233 where: short stacking energy: -145.230 Base-Backbone interact. energy: -0.602 local terms energy: -151.841841 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -438.271566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.271566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.271566 (E_RNA) where: Base-Base interactions energy: -296.079 where: short stacking energy: -124.428 Base-Backbone interact. energy: -0.011 local terms energy: -142.182407 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -436.359570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.359570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.359570 (E_RNA) where: Base-Base interactions energy: -292.109 where: short stacking energy: -127.338 Base-Backbone interact. energy: -0.149 local terms energy: -144.101743 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -446.820944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.820944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.820944 (E_RNA) where: Base-Base interactions energy: -298.617 where: short stacking energy: -142.093 Base-Backbone interact. energy: -0.117 local terms energy: -148.086270 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -408.721939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.721939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.721939 (E_RNA) where: Base-Base interactions energy: -282.031 where: short stacking energy: -125.270 Base-Backbone interact. energy: -0.020 local terms energy: -126.671522 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -425.812242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.812242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.812242 (E_RNA) where: Base-Base interactions energy: -287.987 where: short stacking energy: -131.108 Base-Backbone interact. energy: -0.021 local terms energy: -137.804536 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -326.417376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.417376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.417376 (E_RNA) where: Base-Base interactions energy: -222.429 where: short stacking energy: -88.231 Base-Backbone interact. energy: -1.167 local terms energy: -102.820986 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -14.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -244.217896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.217896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.217896 (E_RNA) where: Base-Base interactions energy: -135.761 where: short stacking energy: -78.931 Base-Backbone interact. energy: -0.093 local terms energy: -108.363459 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -13.743 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: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -128.992532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.992532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.992532 (E_RNA) where: Base-Base interactions energy: -51.041 where: short stacking energy: -41.072 Base-Backbone interact. energy: -0.489 local terms energy: -77.462424 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: 4.574 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: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -128.741183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.741183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.741183 (E_RNA) where: Base-Base interactions energy: -40.483 where: short stacking energy: -31.661 Base-Backbone interact. energy: -0.118 local terms energy: -88.139872 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -2.088 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: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -450.853704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.853704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.853704 (E_RNA) where: Base-Base interactions energy: -301.860 where: short stacking energy: -144.532 Base-Backbone interact. energy: -0.002 local terms energy: -148.991491 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -460.254858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.254858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.254858 (E_RNA) where: Base-Base interactions energy: -314.121 where: short stacking energy: -136.536 Base-Backbone interact. energy: -0.912 local terms energy: -145.222733 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -440.701133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.701133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.701133 (E_RNA) where: Base-Base interactions energy: -298.089 where: short stacking energy: -139.338 Base-Backbone interact. energy: -0.002 local terms energy: -142.610090 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -408.939313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.939313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.939313 (E_RNA) where: Base-Base interactions energy: -271.825 where: short stacking energy: -117.764 Base-Backbone interact. energy: -0.317 local terms energy: -136.796977 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -35.061 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: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -432.979208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.979208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.979208 (E_RNA) where: Base-Base interactions energy: -297.631 where: short stacking energy: -127.969 Base-Backbone interact. energy: 1.000 local terms energy: -136.348167 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -422.304835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.304835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.304835 (E_RNA) where: Base-Base interactions energy: -284.185 where: short stacking energy: -133.440 Base-Backbone interact. energy: -0.155 local terms energy: -137.964685 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -39.232 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: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -339.762945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.762945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.762945 (E_RNA) where: Base-Base interactions energy: -232.386 where: short stacking energy: -103.610 Base-Backbone interact. energy: -0.340 local terms energy: -107.037170 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -236.125958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.125958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.125958 (E_RNA) where: Base-Base interactions energy: -138.805 where: short stacking energy: -87.267 Base-Backbone interact. energy: -0.323 local terms energy: -96.998315 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -140.877010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.877010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.877010 (E_RNA) where: Base-Base interactions energy: -49.564 where: short stacking energy: -41.433 Base-Backbone interact. energy: 0.291 local terms energy: -91.603768 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -2.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -119.622385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.622385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.622385 (E_RNA) where: Base-Base interactions energy: -36.336 where: short stacking energy: -35.670 Base-Backbone interact. energy: 0.502 local terms energy: -83.788849 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: 1.128 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: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -455.503878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.503878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.503878 (E_RNA) where: Base-Base interactions energy: -313.158 where: short stacking energy: -141.866 Base-Backbone interact. energy: -0.116 local terms energy: -142.229664 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -36.693 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: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -451.782301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.782301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.782301 (E_RNA) where: Base-Base interactions energy: -306.316 where: short stacking energy: -143.075 Base-Backbone interact. energy: -0.004 local terms energy: -145.462428 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -41.465 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: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -448.780892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.780892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.780892 (E_RNA) where: Base-Base interactions energy: -308.743 where: short stacking energy: -139.707 Base-Backbone interact. energy: -0.083 local terms energy: -139.954726 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -407.398878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.398878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.398878 (E_RNA) where: Base-Base interactions energy: -276.071 where: short stacking energy: -122.543 Base-Backbone interact. energy: -0.205 local terms energy: -131.122875 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -433.720833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.720833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.720833 (E_RNA) where: Base-Base interactions energy: -300.617 where: short stacking energy: -128.945 Base-Backbone interact. energy: -0.252 local terms energy: -132.852499 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -40.005 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: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -416.152143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.152143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.152143 (E_RNA) where: Base-Base interactions energy: -279.191 where: short stacking energy: -121.610 Base-Backbone interact. energy: 0.713 local terms energy: -137.674295 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -360.122308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.122308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.122308 (E_RNA) where: Base-Base interactions energy: -245.483 where: short stacking energy: -109.109 Base-Backbone interact. energy: -0.362 local terms energy: -114.277652 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -227.934963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.934963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.934963 (E_RNA) where: Base-Base interactions energy: -115.209 where: short stacking energy: -63.482 Base-Backbone interact. energy: -0.524 local terms energy: -112.201728 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -11.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -136.693062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.693062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.693062 (E_RNA) where: Base-Base interactions energy: -51.542 where: short stacking energy: -51.542 Base-Backbone interact. energy: 0.113 local terms energy: -85.264014 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -7.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -123.177652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.177652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.177652 (E_RNA) where: Base-Base interactions energy: -44.004 where: short stacking energy: -29.714 Base-Backbone interact. energy: -2.221 local terms energy: -76.952363 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: 3.703 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: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -460.477890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.477890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.477890 (E_RNA) where: Base-Base interactions energy: -306.913 where: short stacking energy: -138.201 Base-Backbone interact. energy: -0.281 local terms energy: -153.283721 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -41.984 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: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -462.576182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.576182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.576182 (E_RNA) where: Base-Base interactions energy: -308.118 where: short stacking energy: -147.505 Base-Backbone interact. energy: -0.323 local terms energy: -154.134759 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -437.650264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.650264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.650264 (E_RNA) where: Base-Base interactions energy: -291.429 where: short stacking energy: -134.175 Base-Backbone interact. energy: -0.003 local terms energy: -146.218817 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -41.171 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: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -429.520970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.520970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.520970 (E_RNA) where: Base-Base interactions energy: -288.429 where: short stacking energy: -130.775 Base-Backbone interact. energy: -0.051 local terms energy: -141.041674 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -420.721786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.721786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.721786 (E_RNA) where: Base-Base interactions energy: -291.408 where: short stacking energy: -127.377 Base-Backbone interact. energy: -0.138 local terms energy: -129.175448 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -335.476929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.476929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.476929 (E_RNA) where: Base-Base interactions energy: -215.944 where: short stacking energy: -89.116 Base-Backbone interact. energy: -1.017 local terms energy: -118.516017 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -24.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -389.779070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.779070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.779070 (E_RNA) where: Base-Base interactions energy: -262.231 where: short stacking energy: -118.356 Base-Backbone interact. energy: 0.335 local terms energy: -127.883231 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -41.324 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: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -230.649014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.649014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.649014 (E_RNA) where: Base-Base interactions energy: -145.191 where: short stacking energy: -86.582 Base-Backbone interact. energy: 2.057 local terms energy: -87.514556 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -15.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -145.691546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.691546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.691546 (E_RNA) where: Base-Base interactions energy: -59.551 where: short stacking energy: -36.973 Base-Backbone interact. energy: 0.741 local terms energy: -86.880755 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -4.448 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: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -138.711533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.711533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.711533 (E_RNA) where: Base-Base interactions energy: -38.067 where: short stacking energy: -36.120 Base-Backbone interact. energy: -0.185 local terms energy: -100.460063 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -7.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -460.113617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.113617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.113617 (E_RNA) where: Base-Base interactions energy: -314.989 where: short stacking energy: -144.944 Base-Backbone interact. energy: -0.621 local terms energy: -144.503318 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -43.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -449.248724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.248724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.248724 (E_RNA) where: Base-Base interactions energy: -297.412 where: short stacking energy: -135.520 Base-Backbone interact. energy: -0.107 local terms energy: -151.729866 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -449.562406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.562406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.562406 (E_RNA) where: Base-Base interactions energy: -307.600 where: short stacking energy: -142.200 Base-Backbone interact. energy: -0.084 local terms energy: -141.878081 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -23.466 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: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -434.064125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.064125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.064125 (E_RNA) where: Base-Base interactions energy: -295.693 where: short stacking energy: -137.998 Base-Backbone interact. energy: -0.052 local terms energy: -138.319580 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -410.714406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.714406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.714406 (E_RNA) where: Base-Base interactions energy: -279.426 where: short stacking energy: -129.727 Base-Backbone interact. energy: -0.034 local terms energy: -131.254391 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -358.562753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.562753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.562753 (E_RNA) where: Base-Base interactions energy: -243.348 where: short stacking energy: -107.170 Base-Backbone interact. energy: -1.243 local terms energy: -113.971734 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -28.780 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: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -399.342219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.342219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.342219 (E_RNA) where: Base-Base interactions energy: -271.207 where: short stacking energy: -129.566 Base-Backbone interact. energy: -0.982 local terms energy: -127.152785 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -238.089814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.089814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.089814 (E_RNA) where: Base-Base interactions energy: -152.639 where: short stacking energy: -78.377 Base-Backbone interact. energy: 1.934 local terms energy: -87.384872 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -11.290 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: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -122.877019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.877019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.877019 (E_RNA) where: Base-Base interactions energy: -49.549 where: short stacking energy: -43.634 Base-Backbone interact. energy: 2.732 local terms energy: -76.059554 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: 3.399 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: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -137.844344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.844344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.844344 (E_RNA) where: Base-Base interactions energy: -47.458 where: short stacking energy: -47.558 Base-Backbone interact. energy: -0.340 local terms energy: -90.046819 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -8.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -465.846729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.846729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.846729 (E_RNA) where: Base-Base interactions energy: -314.166 where: short stacking energy: -145.646 Base-Backbone interact. energy: -0.010 local terms energy: -151.671295 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -453.582920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.582920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.582920 (E_RNA) where: Base-Base interactions energy: -305.803 where: short stacking energy: -135.821 Base-Backbone interact. energy: -0.010 local terms energy: -147.769672 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -456.181555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.181555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.181555 (E_RNA) where: Base-Base interactions energy: -312.975 where: short stacking energy: -141.625 Base-Backbone interact. energy: -0.566 local terms energy: -142.640235 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -42.059 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: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -427.362889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.362889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.362889 (E_RNA) where: Base-Base interactions energy: -290.826 where: short stacking energy: -138.591 Base-Backbone interact. energy: -0.545 local terms energy: -135.991176 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -42.837 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: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -403.919502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.919502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.919502 (E_RNA) where: Base-Base interactions energy: -278.789 where: short stacking energy: -117.751 Base-Backbone interact. energy: -0.233 local terms energy: -124.896934 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -25.018 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: 431 Temperature: 1.150000 Total energy: -407.337630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.337630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.337630 (E_RNA) where: Base-Base interactions energy: -278.682 where: short stacking energy: -130.743 Base-Backbone interact. energy: -0.075 local terms energy: -128.580960 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -317.849422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.849422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.849422 (E_RNA) where: Base-Base interactions energy: -211.044 where: short stacking energy: -91.131 Base-Backbone interact. energy: -0.891 local terms energy: -105.914995 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -19.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -223.223815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.223815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.223815 (E_RNA) where: Base-Base interactions energy: -127.106 where: short stacking energy: -53.062 Base-Backbone interact. energy: -1.340 local terms energy: -94.778149 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -1.488 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: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -128.284286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.284286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.284286 (E_RNA) where: Base-Base interactions energy: -44.179 where: short stacking energy: -37.015 Base-Backbone interact. energy: -0.571 local terms energy: -83.534546 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -1.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -129.878645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.878645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.878645 (E_RNA) where: Base-Base interactions energy: -45.865 where: short stacking energy: -44.360 Base-Backbone interact. energy: -0.157 local terms energy: -83.856350 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -458.001289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.001289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.001289 (E_RNA) where: Base-Base interactions energy: -307.925 where: short stacking energy: -143.042 Base-Backbone interact. energy: -0.202 local terms energy: -149.874517 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -459.525542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.525542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.525542 (E_RNA) where: Base-Base interactions energy: -306.944 where: short stacking energy: -147.146 Base-Backbone interact. energy: -0.281 local terms energy: -152.300080 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -42.536 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: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -446.268381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.268381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.268381 (E_RNA) where: Base-Base interactions energy: -302.120 where: short stacking energy: -126.314 Base-Backbone interact. energy: -0.194 local terms energy: -143.954268 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -426.566345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.566345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.566345 (E_RNA) where: Base-Base interactions energy: -285.130 where: short stacking energy: -128.720 Base-Backbone interact. energy: -0.523 local terms energy: -140.913517 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -407.257476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.257476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.257476 (E_RNA) where: Base-Base interactions energy: -278.810 where: short stacking energy: -123.019 Base-Backbone interact. energy: 0.565 local terms energy: -129.012278 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -33.034 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: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -391.529584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.529584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.529584 (E_RNA) where: Base-Base interactions energy: -256.870 where: short stacking energy: -115.571 Base-Backbone interact. energy: -0.213 local terms energy: -134.447479 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -34.336 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: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -338.363715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.363715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.363715 (E_RNA) where: Base-Base interactions energy: -232.778 where: short stacking energy: -96.374 Base-Backbone interact. energy: -2.046 local terms energy: -103.539066 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -238.145290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.145290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.145290 (E_RNA) where: Base-Base interactions energy: -149.473 where: short stacking energy: -67.484 Base-Backbone interact. energy: -1.510 local terms energy: -87.162532 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -141.031986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.031986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.031986 (E_RNA) where: Base-Base interactions energy: -63.975 where: short stacking energy: -36.925 Base-Backbone interact. energy: -1.014 local terms energy: -76.042718 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: 1.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -132.565028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.565028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.565028 (E_RNA) where: Base-Base interactions energy: -44.361 where: short stacking energy: -43.436 Base-Backbone interact. energy: -0.351 local terms energy: -87.852341 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -7.794 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: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -470.853703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.853703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.853703 (E_RNA) where: Base-Base interactions energy: -310.841 where: short stacking energy: -152.524 Base-Backbone interact. energy: -0.001 local terms energy: -160.011918 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -465.196394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.196394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.196394 (E_RNA) where: Base-Base interactions energy: -318.875 where: short stacking energy: -143.946 Base-Backbone interact. energy: -0.591 local terms energy: -145.730168 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -23.057 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: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -439.065215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.065215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.065215 (E_RNA) where: Base-Base interactions energy: -298.297 where: short stacking energy: -126.859 Base-Backbone interact. energy: -0.108 local terms energy: -140.659416 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -35.390 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: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -426.139059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.139059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.139059 (E_RNA) where: Base-Base interactions energy: -284.155 where: short stacking energy: -126.270 Base-Backbone interact. energy: -0.108 local terms energy: -141.875624 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -428.801587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.801587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.801587 (E_RNA) where: Base-Base interactions energy: -295.849 where: short stacking energy: -127.067 Base-Backbone interact. energy: -0.170 local terms energy: -132.782569 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -38.953 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: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -368.931021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.931021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.931021 (E_RNA) where: Base-Base interactions energy: -247.543 where: short stacking energy: -97.242 Base-Backbone interact. energy: -0.516 local terms energy: -120.871620 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -24.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -324.753770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.753770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.753770 (E_RNA) where: Base-Base interactions energy: -217.518 where: short stacking energy: -100.220 Base-Backbone interact. energy: 1.653 local terms energy: -108.888534 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -23.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -232.082346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.082346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.082346 (E_RNA) where: Base-Base interactions energy: -127.679 where: short stacking energy: -66.750 Base-Backbone interact. energy: -0.236 local terms energy: -104.167519 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -7.153 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: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -166.293370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.293370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.293370 (E_RNA) where: Base-Base interactions energy: -85.231 where: short stacking energy: -48.209 Base-Backbone interact. energy: -0.878 local terms energy: -80.184834 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -6.037 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: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -139.992351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.992351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.992351 (E_RNA) where: Base-Base interactions energy: -69.076 where: short stacking energy: -24.498 Base-Backbone interact. energy: 1.504 local terms energy: -72.420246 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: 9.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -466.348672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.348672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.348672 (E_RNA) where: Base-Base interactions energy: -310.183 where: short stacking energy: -145.227 Base-Backbone interact. energy: -0.540 local terms energy: -155.625928 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -466.557350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.557350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.557350 (E_RNA) where: Base-Base interactions energy: -307.661 where: short stacking energy: -147.112 Base-Backbone interact. energy: -2.186 local terms energy: -156.711163 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -42.609 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: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -428.889930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.889930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.889930 (E_RNA) where: Base-Base interactions energy: -285.754 where: short stacking energy: -130.180 Base-Backbone interact. energy: -1.955 local terms energy: -141.180407 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -37.915 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: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -422.464590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.464590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.464590 (E_RNA) where: Base-Base interactions energy: -283.959 where: short stacking energy: -126.975 Base-Backbone interact. energy: 0.039 local terms energy: -138.544145 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -33.302 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: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -409.522698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.522698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.522698 (E_RNA) where: Base-Base interactions energy: -290.370 where: short stacking energy: -132.728 Base-Backbone interact. energy: -0.055 local terms energy: -119.098422 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -402.953469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.953469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.953469 (E_RNA) where: Base-Base interactions energy: -264.804 where: short stacking energy: -125.408 Base-Backbone interact. energy: -0.245 local terms energy: -137.903646 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -34.055 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: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -361.682342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.682342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.682342 (E_RNA) where: Base-Base interactions energy: -245.775 where: short stacking energy: -106.568 Base-Backbone interact. energy: 0.857 local terms energy: -116.763795 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -24.324 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: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -243.328219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.328219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.328219 (E_RNA) where: Base-Base interactions energy: -141.451 where: short stacking energy: -73.820 Base-Backbone interact. energy: -0.894 local terms energy: -100.983207 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -17.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -187.214877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.214877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.214877 (E_RNA) where: Base-Base interactions energy: -99.147 where: short stacking energy: -58.873 Base-Backbone interact. energy: -1.179 local terms energy: -86.889150 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -0.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -173.727449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.727449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.727449 (E_RNA) where: Base-Base interactions energy: -75.981 where: short stacking energy: -47.129 Base-Backbone interact. energy: -0.518 local terms energy: -97.228820 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -4.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -465.838504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.838504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.838504 (E_RNA) where: Base-Base interactions energy: -316.291 where: short stacking energy: -149.384 Base-Backbone interact. energy: -0.004 local terms energy: -149.543362 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -24.768 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: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -453.959074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.959074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.959074 (E_RNA) where: Base-Base interactions energy: -306.445 where: short stacking energy: -148.778 Base-Backbone interact. energy: -0.424 local terms energy: -147.089551 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -434.673295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.673295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.673295 (E_RNA) where: Base-Base interactions energy: -291.103 where: short stacking energy: -131.353 Base-Backbone interact. energy: -0.008 local terms energy: -143.561736 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -431.678303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.678303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.678303 (E_RNA) where: Base-Base interactions energy: -285.939 where: short stacking energy: -129.070 Base-Backbone interact. energy: -0.044 local terms energy: -145.694701 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -427.769917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.769917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.769917 (E_RNA) where: Base-Base interactions energy: -286.491 where: short stacking energy: -137.661 Base-Backbone interact. energy: -1.084 local terms energy: -140.195223 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -36.856 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: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -399.239036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.239036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.239036 (E_RNA) where: Base-Base interactions energy: -269.686 where: short stacking energy: -116.549 Base-Backbone interact. energy: -0.258 local terms energy: -129.295064 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -31.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -374.719887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.719887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.719887 (E_RNA) where: Base-Base interactions energy: -257.811 where: short stacking energy: -105.246 Base-Backbone interact. energy: -0.307 local terms energy: -116.602348 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -25.062 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: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -233.210126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.210126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.210126 (E_RNA) where: Base-Base interactions energy: -123.599 where: short stacking energy: -58.343 Base-Backbone interact. energy: 0.420 local terms energy: -110.030872 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -20.488 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: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -215.516560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.516560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.516560 (E_RNA) where: Base-Base interactions energy: -118.089 where: short stacking energy: -65.006 Base-Backbone interact. energy: -0.598 local terms energy: -96.829753 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -9.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -157.748736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.748736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.748736 (E_RNA) where: Base-Base interactions energy: -75.793 where: short stacking energy: -42.328 Base-Backbone interact. energy: -0.979 local terms energy: -80.976913 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -471.991379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.991379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.991379 (E_RNA) where: Base-Base interactions energy: -316.919 where: short stacking energy: -141.022 Base-Backbone interact. energy: -0.425 local terms energy: -154.647696 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -454.082887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.082887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.082887 (E_RNA) where: Base-Base interactions energy: -305.843 where: short stacking energy: -146.747 Base-Backbone interact. energy: -0.018 local terms energy: -148.222399 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -18.218 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: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -428.746306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.746306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.746306 (E_RNA) where: Base-Base interactions energy: -282.772 where: short stacking energy: -125.308 Base-Backbone interact. energy: -0.109 local terms energy: -145.865045 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -38.268 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: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -428.383325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.383325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.383325 (E_RNA) where: Base-Base interactions energy: -290.133 where: short stacking energy: -126.905 Base-Backbone interact. energy: -0.179 local terms energy: -138.071973 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -398.854328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.854328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.854328 (E_RNA) where: Base-Base interactions energy: -257.239 where: short stacking energy: -116.173 Base-Backbone interact. energy: -0.086 local terms energy: -141.529203 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -392.747486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.747486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.747486 (E_RNA) where: Base-Base interactions energy: -266.826 where: short stacking energy: -118.932 Base-Backbone interact. energy: -0.386 local terms energy: -125.535639 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -389.512376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.512376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.512376 (E_RNA) where: Base-Base interactions energy: -275.781 where: short stacking energy: -117.993 Base-Backbone interact. energy: 5.147 local terms energy: -118.877529 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -28.491 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: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -223.365428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.365428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.365428 (E_RNA) where: Base-Base interactions energy: -125.478 where: short stacking energy: -67.416 Base-Backbone interact. energy: 0.779 local terms energy: -98.666168 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -13.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -217.264204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.264204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.264204 (E_RNA) where: Base-Base interactions energy: -114.386 where: short stacking energy: -57.798 Base-Backbone interact. energy: 0.331 local terms energy: -103.209176 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -6.567 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: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -132.209350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.209350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.209350 (E_RNA) where: Base-Base interactions energy: -48.625 where: short stacking energy: -45.633 Base-Backbone interact. energy: -0.151 local terms energy: -83.433278 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -5.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -467.139961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.139961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.139961 (E_RNA) where: Base-Base interactions energy: -318.128 where: short stacking energy: -142.034 Base-Backbone interact. energy: -0.728 local terms energy: -148.283685 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -446.533280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.533280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.533280 (E_RNA) where: Base-Base interactions energy: -305.553 where: short stacking energy: -145.052 Base-Backbone interact. energy: 0.896 local terms energy: -141.876881 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -43.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -438.621428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.621428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.621428 (E_RNA) where: Base-Base interactions energy: -286.128 where: short stacking energy: -138.569 Base-Backbone interact. energy: -0.023 local terms energy: -152.470304 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -415.689252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.689252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.689252 (E_RNA) where: Base-Base interactions energy: -272.184 where: short stacking energy: -132.335 Base-Backbone interact. energy: -1.003 local terms energy: -142.502484 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -38.539 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: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -423.797975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.797975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.797975 (E_RNA) where: Base-Base interactions energy: -278.422 where: short stacking energy: -127.469 Base-Backbone interact. energy: -0.046 local terms energy: -145.329366 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -423.204229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.204229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.204229 (E_RNA) where: Base-Base interactions energy: -291.003 where: short stacking energy: -126.079 Base-Backbone interact. energy: -0.021 local terms energy: -132.180734 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -360.760628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.760628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.760628 (E_RNA) where: Base-Base interactions energy: -255.918 where: short stacking energy: -109.981 Base-Backbone interact. energy: 0.078 local terms energy: -104.921094 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -25.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -259.158467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.158467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.158467 (E_RNA) where: Base-Base interactions energy: -156.205 where: short stacking energy: -87.491 Base-Backbone interact. energy: -0.841 local terms energy: -102.112861 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -20.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -217.580545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.580545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.580545 (E_RNA) where: Base-Base interactions energy: -142.546 where: short stacking energy: -75.741 Base-Backbone interact. energy: -0.974 local terms energy: -74.060154 where: bonds (distance) C4'-P energy: -10.987 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -14.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -137.017251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.017251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.017251 (E_RNA) where: Base-Base interactions energy: -46.781 where: short stacking energy: -43.001 Base-Backbone interact. energy: -1.658 local terms energy: -88.578358 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -7.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -472.233153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.233153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.233153 (E_RNA) where: Base-Base interactions energy: -319.656 where: short stacking energy: -148.823 Base-Backbone interact. energy: 0.894 local terms energy: -153.471333 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -454.120509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.120509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.120509 (E_RNA) where: Base-Base interactions energy: -305.163 where: short stacking energy: -136.297 Base-Backbone interact. energy: -0.054 local terms energy: -148.903725 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -420.396639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.396639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.396639 (E_RNA) where: Base-Base interactions energy: -281.610 where: short stacking energy: -123.474 Base-Backbone interact. energy: -0.189 local terms energy: -138.597772 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -421.007872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.007872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.007872 (E_RNA) where: Base-Base interactions energy: -282.458 where: short stacking energy: -130.250 Base-Backbone interact. energy: -0.008 local terms energy: -138.542550 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -431.061769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.061769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.061769 (E_RNA) where: Base-Base interactions energy: -290.693 where: short stacking energy: -143.905 Base-Backbone interact. energy: -0.035 local terms energy: -140.333901 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -22.527 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: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -409.000982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.000982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.000982 (E_RNA) where: Base-Base interactions energy: -274.865 where: short stacking energy: -120.409 Base-Backbone interact. energy: -0.111 local terms energy: -134.025775 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -357.606026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.606026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.606026 (E_RNA) where: Base-Base interactions energy: -247.219 where: short stacking energy: -113.089 Base-Backbone interact. energy: 1.109 local terms energy: -111.495906 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -222.325095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.325095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.325095 (E_RNA) where: Base-Base interactions energy: -135.468 where: short stacking energy: -68.995 Base-Backbone interact. energy: -0.264 local terms energy: -86.592875 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -8.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -220.566803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.566803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.566803 (E_RNA) where: Base-Base interactions energy: -115.921 where: short stacking energy: -62.357 Base-Backbone interact. energy: -0.043 local terms energy: -104.602568 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -8.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -154.472174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.472174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.472174 (E_RNA) where: Base-Base interactions energy: -69.364 where: short stacking energy: -48.246 Base-Backbone interact. energy: -0.334 local terms energy: -84.774095 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -4.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -463.470039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.470039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.470039 (E_RNA) where: Base-Base interactions energy: -314.069 where: short stacking energy: -145.533 Base-Backbone interact. energy: 3.387 local terms energy: -152.787841 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -445.553433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.553433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.553433 (E_RNA) where: Base-Base interactions energy: -291.611 where: short stacking energy: -133.530 Base-Backbone interact. energy: 0.575 local terms energy: -154.517658 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -43.834 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: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -433.411734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.411734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.411734 (E_RNA) where: Base-Base interactions energy: -299.244 where: short stacking energy: -130.296 Base-Backbone interact. energy: -0.040 local terms energy: -134.128278 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -424.079291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.079291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.079291 (E_RNA) where: Base-Base interactions energy: -289.160 where: short stacking energy: -136.135 Base-Backbone interact. energy: -0.060 local terms energy: -134.859665 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -423.502004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.502004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.502004 (E_RNA) where: Base-Base interactions energy: -288.537 where: short stacking energy: -135.001 Base-Backbone interact. energy: 0.141 local terms energy: -135.105709 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -413.955754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.955754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.955754 (E_RNA) where: Base-Base interactions energy: -274.661 where: short stacking energy: -122.825 Base-Backbone interact. energy: -0.020 local terms energy: -139.275456 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -42.944 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: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -350.567233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.567233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.567233 (E_RNA) where: Base-Base interactions energy: -233.692 where: short stacking energy: -108.185 Base-Backbone interact. energy: -0.178 local terms energy: -116.696943 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -18.460 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: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -237.797509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.797509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.797509 (E_RNA) where: Base-Base interactions energy: -132.300 where: short stacking energy: -73.372 Base-Backbone interact. energy: -0.186 local terms energy: -105.310620 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -18.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -219.464561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.464561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.464561 (E_RNA) where: Base-Base interactions energy: -123.409 where: short stacking energy: -69.079 Base-Backbone interact. energy: -0.023 local terms energy: -96.032146 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -4.887 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: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -133.768651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.768651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.768651 (E_RNA) where: Base-Base interactions energy: -39.470 where: short stacking energy: -37.839 Base-Backbone interact. energy: -0.457 local terms energy: -93.841261 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: 0.656 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: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -462.571915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.571915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.571915 (E_RNA) where: Base-Base interactions energy: -306.483 where: short stacking energy: -138.500 Base-Backbone interact. energy: -0.004 local terms energy: -156.085723 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -457.516058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.516058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.516058 (E_RNA) where: Base-Base interactions energy: -306.184 where: short stacking energy: -151.241 Base-Backbone interact. energy: -0.103 local terms energy: -151.229135 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -434.836261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.836261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.836261 (E_RNA) where: Base-Base interactions energy: -292.146 where: short stacking energy: -124.418 Base-Backbone interact. energy: -1.847 local terms energy: -140.843729 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -436.248000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.248000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.248000 (E_RNA) where: Base-Base interactions energy: -303.562 where: short stacking energy: -137.106 Base-Backbone interact. energy: -0.355 local terms energy: -132.330443 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -419.651699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.651699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.651699 (E_RNA) where: Base-Base interactions energy: -280.984 where: short stacking energy: -134.452 Base-Backbone interact. energy: -0.243 local terms energy: -138.424897 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -415.743966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.743966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.743966 (E_RNA) where: Base-Base interactions energy: -279.999 where: short stacking energy: -132.625 Base-Backbone interact. energy: -0.578 local terms energy: -135.166735 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -336.608835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.608835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.608835 (E_RNA) where: Base-Base interactions energy: -223.242 where: short stacking energy: -103.624 Base-Backbone interact. energy: 0.394 local terms energy: -113.760328 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -229.719902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.719902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.719902 (E_RNA) where: Base-Base interactions energy: -125.782 where: short stacking energy: -75.069 Base-Backbone interact. energy: 0.169 local terms energy: -104.106418 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -10.496 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: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -215.886837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.886837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.886837 (E_RNA) where: Base-Base interactions energy: -121.910 where: short stacking energy: -65.767 Base-Backbone interact. energy: -0.147 local terms energy: -93.829159 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -7.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -127.617538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.617538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.617538 (E_RNA) where: Base-Base interactions energy: -45.659 where: short stacking energy: -25.106 Base-Backbone interact. energy: 0.108 local terms energy: -82.067018 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: 5.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -464.989841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.989841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.989841 (E_RNA) where: Base-Base interactions energy: -318.519 where: short stacking energy: -146.076 Base-Backbone interact. energy: -0.106 local terms energy: -146.364931 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -445.961777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.961777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.961777 (E_RNA) where: Base-Base interactions energy: -297.766 where: short stacking energy: -140.471 Base-Backbone interact. energy: -0.144 local terms energy: -148.051899 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -40.815 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: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -444.610402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.610402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.610402 (E_RNA) where: Base-Base interactions energy: -303.848 where: short stacking energy: -146.924 Base-Backbone interact. energy: -0.002 local terms energy: -140.760303 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -443.262877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.262877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.262877 (E_RNA) where: Base-Base interactions energy: -289.390 where: short stacking energy: -135.692 Base-Backbone interact. energy: -0.006 local terms energy: -153.867528 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -405.476525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.476525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.476525 (E_RNA) where: Base-Base interactions energy: -269.678 where: short stacking energy: -129.471 Base-Backbone interact. energy: -0.019 local terms energy: -135.780209 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -34.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -409.933848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.933848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.933848 (E_RNA) where: Base-Base interactions energy: -279.105 where: short stacking energy: -129.384 Base-Backbone interact. energy: 0.165 local terms energy: -130.993427 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -390.987932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.987932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.987932 (E_RNA) where: Base-Base interactions energy: -280.115 where: short stacking energy: -106.118 Base-Backbone interact. energy: -0.941 local terms energy: -109.932406 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -19.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -215.979255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.979255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.979255 (E_RNA) where: Base-Base interactions energy: -120.799 where: short stacking energy: -64.412 Base-Backbone interact. energy: -0.200 local terms energy: -94.979899 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -210.759414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.759414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.759414 (E_RNA) where: Base-Base interactions energy: -124.311 where: short stacking energy: -62.667 Base-Backbone interact. energy: -0.247 local terms energy: -86.200995 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -127.488554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.488554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.488554 (E_RNA) where: Base-Base interactions energy: -56.112 where: short stacking energy: -42.860 Base-Backbone interact. energy: 0.623 local terms energy: -71.998713 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: 0.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -451.535176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.535176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.535176 (E_RNA) where: Base-Base interactions energy: -307.700 where: short stacking energy: -136.466 Base-Backbone interact. energy: -0.674 local terms energy: -143.161764 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -459.409849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.409849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.409849 (E_RNA) where: Base-Base interactions energy: -310.735 where: short stacking energy: -137.937 Base-Backbone interact. energy: -0.140 local terms energy: -148.534188 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -449.201436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.201436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.201436 (E_RNA) where: Base-Base interactions energy: -298.048 where: short stacking energy: -141.937 Base-Backbone interact. energy: -0.585 local terms energy: -150.569320 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -434.418875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.418875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.418875 (E_RNA) where: Base-Base interactions energy: -289.632 where: short stacking energy: -131.000 Base-Backbone interact. energy: -0.474 local terms energy: -144.312640 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -406.213894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.213894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.213894 (E_RNA) where: Base-Base interactions energy: -267.856 where: short stacking energy: -121.340 Base-Backbone interact. energy: -0.059 local terms energy: -138.299002 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -414.161505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.161505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.161505 (E_RNA) where: Base-Base interactions energy: -272.776 where: short stacking energy: -127.477 Base-Backbone interact. energy: -0.278 local terms energy: -141.107376 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -36.903 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: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -382.333024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.333024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.333024 (E_RNA) where: Base-Base interactions energy: -268.217 where: short stacking energy: -100.983 Base-Backbone interact. energy: -0.121 local terms energy: -113.995341 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -25.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -233.377293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.377293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.377293 (E_RNA) where: Base-Base interactions energy: -129.888 where: short stacking energy: -77.511 Base-Backbone interact. energy: 0.851 local terms energy: -104.340789 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -10.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -217.799972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.799972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.799972 (E_RNA) where: Base-Base interactions energy: -126.148 where: short stacking energy: -69.199 Base-Backbone interact. energy: -0.205 local terms energy: -91.447019 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -12.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -121.063787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.063787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.063787 (E_RNA) where: Base-Base interactions energy: -35.675 where: short stacking energy: -29.400 Base-Backbone interact. energy: -0.341 local terms energy: -85.048020 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: 2.878 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: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -457.047193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.047193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.047193 (E_RNA) where: Base-Base interactions energy: -306.119 where: short stacking energy: -142.586 Base-Backbone interact. energy: -0.040 local terms energy: -150.887567 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -40.806 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: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -448.494484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.494484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.494484 (E_RNA) where: Base-Base interactions energy: -290.012 where: short stacking energy: -138.156 Base-Backbone interact. energy: -0.489 local terms energy: -157.992958 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -44.586 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: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -433.983069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.983069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.983069 (E_RNA) where: Base-Base interactions energy: -289.792 where: short stacking energy: -127.569 Base-Backbone interact. energy: -0.139 local terms energy: -144.052346 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -41.889 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: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -435.820248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.820248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.820248 (E_RNA) where: Base-Base interactions energy: -295.368 where: short stacking energy: -135.691 Base-Backbone interact. energy: -0.133 local terms energy: -140.318530 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -421.169795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.169795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.169795 (E_RNA) where: Base-Base interactions energy: -287.009 where: short stacking energy: -121.053 Base-Backbone interact. energy: -0.069 local terms energy: -134.091743 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -36.829 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: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -421.063297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.063297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.063297 (E_RNA) where: Base-Base interactions energy: -277.784 where: short stacking energy: -128.574 Base-Backbone interact. energy: -0.084 local terms energy: -143.195937 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -378.757286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.757286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.757286 (E_RNA) where: Base-Base interactions energy: -254.838 where: short stacking energy: -111.277 Base-Backbone interact. energy: -0.535 local terms energy: -123.384790 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -29.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -212.519812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.519812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.519812 (E_RNA) where: Base-Base interactions energy: -115.330 where: short stacking energy: -54.047 Base-Backbone interact. energy: 1.141 local terms energy: -98.330956 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -5.166 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: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -220.956934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.956934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.956934 (E_RNA) where: Base-Base interactions energy: -120.587 where: short stacking energy: -67.180 Base-Backbone interact. energy: -0.336 local terms energy: -100.034278 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -16.566 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: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -136.128000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.128000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.128000 (E_RNA) where: Base-Base interactions energy: -59.293 where: short stacking energy: -47.228 Base-Backbone interact. energy: -0.663 local terms energy: -76.172654 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: -3.022 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: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -464.722582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.722582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.722582 (E_RNA) where: Base-Base interactions energy: -308.061 where: short stacking energy: -145.645 Base-Backbone interact. energy: -0.031 local terms energy: -156.630382 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -44.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -451.011991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.011991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.011991 (E_RNA) where: Base-Base interactions energy: -301.423 where: short stacking energy: -127.245 Base-Backbone interact. energy: -0.039 local terms energy: -149.550718 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -40.183 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: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -452.592550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.592550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.592550 (E_RNA) where: Base-Base interactions energy: -319.232 where: short stacking energy: -127.764 Base-Backbone interact. energy: 0.778 local terms energy: -134.138884 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -20.429 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: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -440.342337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.342337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.342337 (E_RNA) where: Base-Base interactions energy: -303.394 where: short stacking energy: -135.262 Base-Backbone interact. energy: -0.156 local terms energy: -136.792452 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -36.499 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: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -432.296373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.296373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.296373 (E_RNA) where: Base-Base interactions energy: -293.297 where: short stacking energy: -143.701 Base-Backbone interact. energy: -0.247 local terms energy: -138.752372 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -46.705 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: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -395.163835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.163835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.163835 (E_RNA) where: Base-Base interactions energy: -284.419 where: short stacking energy: -139.744 Base-Backbone interact. energy: 2.541 local terms energy: -113.286285 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -376.897857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.897857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.897857 (E_RNA) where: Base-Base interactions energy: -268.972 where: short stacking energy: -109.817 Base-Backbone interact. energy: -0.521 local terms energy: -107.405279 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -218.385296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.385296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.385296 (E_RNA) where: Base-Base interactions energy: -112.200 where: short stacking energy: -57.869 Base-Backbone interact. energy: -0.520 local terms energy: -105.665002 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -10.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -131.087340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.087340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.087340 (E_RNA) where: Base-Base interactions energy: -53.240 where: short stacking energy: -40.656 Base-Backbone interact. energy: -0.816 local terms energy: -77.031864 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: 0.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -210.694290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.694290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.694290 (E_RNA) where: Base-Base interactions energy: -116.134 where: short stacking energy: -60.065 Base-Backbone interact. energy: -0.101 local terms energy: -94.459573 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -2.334 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: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -456.835289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.835289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.835289 (E_RNA) where: Base-Base interactions energy: -312.016 where: short stacking energy: -147.222 Base-Backbone interact. energy: -0.941 local terms energy: -143.878729 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -466.221150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.221150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.221150 (E_RNA) where: Base-Base interactions energy: -323.155 where: short stacking energy: -134.057 Base-Backbone interact. energy: -0.736 local terms energy: -142.330349 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -448.673856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.673856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.673856 (E_RNA) where: Base-Base interactions energy: -301.363 where: short stacking energy: -128.523 Base-Backbone interact. energy: -0.231 local terms energy: -147.080252 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -41.480 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: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -443.371938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.371938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.371938 (E_RNA) where: Base-Base interactions energy: -300.685 where: short stacking energy: -140.554 Base-Backbone interact. energy: -0.775 local terms energy: -141.911391 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -21.625 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: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -412.374024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.374024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.374024 (E_RNA) where: Base-Base interactions energy: -265.421 where: short stacking energy: -122.262 Base-Backbone interact. energy: -0.105 local terms energy: -146.848237 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -413.611145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.611145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.611145 (E_RNA) where: Base-Base interactions energy: -290.234 where: short stacking energy: -137.845 Base-Backbone interact. energy: 0.723 local terms energy: -124.099789 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -18.153 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: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -399.373739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.373739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.373739 (E_RNA) where: Base-Base interactions energy: -266.229 where: short stacking energy: -107.112 Base-Backbone interact. energy: -1.130 local terms energy: -132.014352 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -29.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -224.700342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.700342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.700342 (E_RNA) where: Base-Base interactions energy: -127.968 where: short stacking energy: -61.440 Base-Backbone interact. energy: -0.840 local terms energy: -95.892156 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -9.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -132.120378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.120378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.120378 (E_RNA) where: Base-Base interactions energy: -51.953 where: short stacking energy: -41.353 Base-Backbone interact. energy: 1.516 local terms energy: -81.683191 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -1.239 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: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -188.617799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.617799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.617799 (E_RNA) where: Base-Base interactions energy: -92.428 where: short stacking energy: -54.722 Base-Backbone interact. energy: 1.298 local terms energy: -97.487514 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -5.399 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: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -455.425286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.425286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.425286 (E_RNA) where: Base-Base interactions energy: -311.276 where: short stacking energy: -150.211 Base-Backbone interact. energy: -0.013 local terms energy: -144.136404 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -464.419811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.419811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.419811 (E_RNA) where: Base-Base interactions energy: -319.416 where: short stacking energy: -144.670 Base-Backbone interact. energy: -1.226 local terms energy: -143.778297 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -459.426161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.426161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.426161 (E_RNA) where: Base-Base interactions energy: -310.436 where: short stacking energy: -144.269 Base-Backbone interact. energy: -0.207 local terms energy: -148.783692 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -444.835223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.835223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.835223 (E_RNA) where: Base-Base interactions energy: -304.528 where: short stacking energy: -131.922 Base-Backbone interact. energy: -0.651 local terms energy: -139.655828 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -37.485 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: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -422.536831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.536831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.536831 (E_RNA) where: Base-Base interactions energy: -286.060 where: short stacking energy: -129.131 Base-Backbone interact. energy: -0.125 local terms energy: -136.351931 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -38.944 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: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -407.845153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.845153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.845153 (E_RNA) where: Base-Base interactions energy: -279.031 where: short stacking energy: -126.670 Base-Backbone interact. energy: -0.175 local terms energy: -128.639407 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -380.465385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.465385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.465385 (E_RNA) where: Base-Base interactions energy: -261.155 where: short stacking energy: -104.530 Base-Backbone interact. energy: -2.197 local terms energy: -117.113111 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -24.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -223.951565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.951565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.951565 (E_RNA) where: Base-Base interactions energy: -126.660 where: short stacking energy: -63.841 Base-Backbone interact. energy: -0.463 local terms energy: -96.828149 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -7.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -183.776863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.776863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.776863 (E_RNA) where: Base-Base interactions energy: -95.979 where: short stacking energy: -52.244 Base-Backbone interact. energy: -0.529 local terms energy: -87.269602 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -133.437373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.437373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.437373 (E_RNA) where: Base-Base interactions energy: -44.540 where: short stacking energy: -43.120 Base-Backbone interact. energy: -0.331 local terms energy: -88.566476 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: 0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -456.680453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.680453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.680453 (E_RNA) where: Base-Base interactions energy: -303.355 where: short stacking energy: -139.294 Base-Backbone interact. energy: 1.363 local terms energy: -154.688537 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -44.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -467.422919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.422919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.422919 (E_RNA) where: Base-Base interactions energy: -321.837 where: short stacking energy: -143.215 Base-Backbone interact. energy: -0.162 local terms energy: -145.423998 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -452.763611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.763611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.763611 (E_RNA) where: Base-Base interactions energy: -303.357 where: short stacking energy: -141.231 Base-Backbone interact. energy: -0.115 local terms energy: -149.291346 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -44.355 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: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -438.791031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.791031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.791031 (E_RNA) where: Base-Base interactions energy: -294.636 where: short stacking energy: -133.081 Base-Backbone interact. energy: -0.039 local terms energy: -144.116199 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -415.625359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.625359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.625359 (E_RNA) where: Base-Base interactions energy: -280.171 where: short stacking energy: -121.949 Base-Backbone interact. energy: -0.502 local terms energy: -134.952120 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -408.446275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.446275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.446275 (E_RNA) where: Base-Base interactions energy: -281.305 where: short stacking energy: -128.411 Base-Backbone interact. energy: -0.157 local terms energy: -126.984881 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -392.006037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.006037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.006037 (E_RNA) where: Base-Base interactions energy: -273.735 where: short stacking energy: -113.960 Base-Backbone interact. energy: 0.547 local terms energy: -118.817599 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -31.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -266.056329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.056329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.056329 (E_RNA) where: Base-Base interactions energy: -171.633 where: short stacking energy: -71.368 Base-Backbone interact. energy: -0.531 local terms energy: -93.892859 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -12.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -133.955214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.955214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.955214 (E_RNA) where: Base-Base interactions energy: -60.346 where: short stacking energy: -50.985 Base-Backbone interact. energy: -0.776 local terms energy: -72.832470 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -0.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -129.159228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.159228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.159228 (E_RNA) where: Base-Base interactions energy: -33.701 where: short stacking energy: -29.755 Base-Backbone interact. energy: 1.340 local terms energy: -96.798130 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -0.836 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: 448 Temperature: 0.900000 Total energy: -478.190304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.190304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.190304 (E_RNA) where: Base-Base interactions energy: -333.931 where: short stacking energy: -148.329 Base-Backbone interact. energy: 0.165 local terms energy: -144.424473 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -452.022174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.022174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.022174 (E_RNA) where: Base-Base interactions energy: -301.403 where: short stacking energy: -130.264 Base-Backbone interact. energy: -0.014 local terms energy: -150.605483 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -436.050180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.050180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.050180 (E_RNA) where: Base-Base interactions energy: -298.642 where: short stacking energy: -135.007 Base-Backbone interact. energy: -0.104 local terms energy: -137.304140 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -427.556883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.556883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.556883 (E_RNA) where: Base-Base interactions energy: -292.290 where: short stacking energy: -130.178 Base-Backbone interact. energy: -0.125 local terms energy: -135.142209 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -39.525 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: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -418.052833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.052833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.052833 (E_RNA) where: Base-Base interactions energy: -271.556 where: short stacking energy: -128.163 Base-Backbone interact. energy: -0.016 local terms energy: -146.481496 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -43.824 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: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -404.854341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.854341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.854341 (E_RNA) where: Base-Base interactions energy: -269.866 where: short stacking energy: -119.424 Base-Backbone interact. energy: -0.133 local terms energy: -134.855442 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -356.538982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.538982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.538982 (E_RNA) where: Base-Base interactions energy: -246.968 where: short stacking energy: -94.361 Base-Backbone interact. energy: -0.723 local terms energy: -108.848496 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -238.740055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.740055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.740055 (E_RNA) where: Base-Base interactions energy: -129.741 where: short stacking energy: -78.335 Base-Backbone interact. energy: -0.256 local terms energy: -108.743117 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -21.989 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: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -145.069217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.069217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.069217 (E_RNA) where: Base-Base interactions energy: -62.753 where: short stacking energy: -62.468 Base-Backbone interact. energy: -0.144 local terms energy: -82.172239 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -3.973 tors. eta vs tors. theta energy: -5.693 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: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -127.802768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.802768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.802768 (E_RNA) where: Base-Base interactions energy: -47.459 where: short stacking energy: -42.291 Base-Backbone interact. energy: -0.256 local terms energy: -80.088027 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: 1.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -475.045988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.045988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.045988 (E_RNA) where: Base-Base interactions energy: -324.390 where: short stacking energy: -141.922 Base-Backbone interact. energy: -0.557 local terms energy: -150.098573 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -464.695246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.695246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.695246 (E_RNA) where: Base-Base interactions energy: -310.621 where: short stacking energy: -145.412 Base-Backbone interact. energy: -0.002 local terms energy: -154.072537 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -440.243473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.243473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.243473 (E_RNA) where: Base-Base interactions energy: -300.556 where: short stacking energy: -136.280 Base-Backbone interact. energy: -0.044 local terms energy: -139.643609 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -437.746789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.746789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.746789 (E_RNA) where: Base-Base interactions energy: -299.304 where: short stacking energy: -136.545 Base-Backbone interact. energy: -0.002 local terms energy: -138.441031 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -418.837926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.837926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.837926 (E_RNA) where: Base-Base interactions energy: -286.625 where: short stacking energy: -129.292 Base-Backbone interact. energy: -0.248 local terms energy: -131.965601 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -405.303453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.303453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.303453 (E_RNA) where: Base-Base interactions energy: -277.264 where: short stacking energy: -121.340 Base-Backbone interact. energy: -1.370 local terms energy: -126.670129 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -27.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -341.313630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.313630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.313630 (E_RNA) where: Base-Base interactions energy: -229.859 where: short stacking energy: -100.754 Base-Backbone interact. energy: -1.660 local terms energy: -109.794255 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -19.843 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: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -253.060424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.060424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.060424 (E_RNA) where: Base-Base interactions energy: -158.870 where: short stacking energy: -75.785 Base-Backbone interact. energy: -1.306 local terms energy: -92.885074 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -11.346 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: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -141.299156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.299156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.299156 (E_RNA) where: Base-Base interactions energy: -62.748 where: short stacking energy: -52.792 Base-Backbone interact. energy: 0.452 local terms energy: -79.003407 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -10.513 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -4.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -152.555904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.555904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.555904 (E_RNA) where: Base-Base interactions energy: -68.233 where: short stacking energy: -49.924 Base-Backbone interact. energy: 0.576 local terms energy: -84.899085 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -2.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -471.108792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.108792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.108792 (E_RNA) where: Base-Base interactions energy: -325.121 where: short stacking energy: -139.148 Base-Backbone interact. energy: -0.855 local terms energy: -145.132651 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -40.815 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: 450 Temperature: 0.950000 Total energy: -453.458056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.458056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.458056 (E_RNA) where: Base-Base interactions energy: -307.429 where: short stacking energy: -143.515 Base-Backbone interact. energy: 0.525 local terms energy: -146.554288 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -45.514 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: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -440.849227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.849227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.849227 (E_RNA) where: Base-Base interactions energy: -305.934 where: short stacking energy: -146.114 Base-Backbone interact. energy: -0.287 local terms energy: -134.628382 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -435.688926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.688926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.688926 (E_RNA) where: Base-Base interactions energy: -289.466 where: short stacking energy: -140.419 Base-Backbone interact. energy: -0.023 local terms energy: -146.199957 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -411.918054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.918054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.918054 (E_RNA) where: Base-Base interactions energy: -287.441 where: short stacking energy: -119.629 Base-Backbone interact. energy: -0.207 local terms energy: -124.270147 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -22.434 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: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -399.944578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.944578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.944578 (E_RNA) where: Base-Base interactions energy: -278.693 where: short stacking energy: -115.945 Base-Backbone interact. energy: -0.109 local terms energy: -121.142254 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -31.330 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: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -365.032281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.032281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.032281 (E_RNA) where: Base-Base interactions energy: -242.638 where: short stacking energy: -104.667 Base-Backbone interact. energy: 0.863 local terms energy: -123.257088 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -262.894630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.894630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.894630 (E_RNA) where: Base-Base interactions energy: -163.646 where: short stacking energy: -82.774 Base-Backbone interact. energy: -0.473 local terms energy: -98.776184 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -15.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -141.288793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.288793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.288793 (E_RNA) where: Base-Base interactions energy: -59.566 where: short stacking energy: -54.937 Base-Backbone interact. energy: -0.388 local terms energy: -81.334234 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -4.521 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: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -122.368568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.368568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.368568 (E_RNA) where: Base-Base interactions energy: -45.553 where: short stacking energy: -36.588 Base-Backbone interact. energy: -0.521 local terms energy: -76.294422 where: bonds (distance) C4'-P energy: -11.430 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -5.278 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: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -466.133522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.133522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.133522 (E_RNA) where: Base-Base interactions energy: -323.977 where: short stacking energy: -141.710 Base-Backbone interact. energy: -0.452 local terms energy: -141.704540 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -41.453 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: 451 Temperature: 0.950000 Total energy: -450.681101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.681101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.681101 (E_RNA) where: Base-Base interactions energy: -310.137 where: short stacking energy: -148.726 Base-Backbone interact. energy: 1.648 local terms energy: -142.192073 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -41.440 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: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -451.828028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.828028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.828028 (E_RNA) where: Base-Base interactions energy: -307.827 where: short stacking energy: -140.843 Base-Backbone interact. energy: -0.069 local terms energy: -143.932347 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -414.825653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.825653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.825653 (E_RNA) where: Base-Base interactions energy: -278.179 where: short stacking energy: -121.161 Base-Backbone interact. energy: -0.051 local terms energy: -136.596458 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -411.142869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.142869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.142869 (E_RNA) where: Base-Base interactions energy: -273.766 where: short stacking energy: -117.384 Base-Backbone interact. energy: -1.238 local terms energy: -136.139035 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -402.855755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.855755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.855755 (E_RNA) where: Base-Base interactions energy: -282.611 where: short stacking energy: -124.833 Base-Backbone interact. energy: -0.286 local terms energy: -119.958607 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -335.365996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.365996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.365996 (E_RNA) where: Base-Base interactions energy: -237.126 where: short stacking energy: -105.905 Base-Backbone interact. energy: 0.338 local terms energy: -98.577895 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -11.925 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -19.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -236.937720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.937720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.937720 (E_RNA) where: Base-Base interactions energy: -134.034 where: short stacking energy: -76.646 Base-Backbone interact. energy: -0.442 local terms energy: -102.461757 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -6.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -139.733275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.733275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.733275 (E_RNA) where: Base-Base interactions energy: -55.952 where: short stacking energy: -44.826 Base-Backbone interact. energy: 1.444 local terms energy: -85.225668 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: 2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -120.424050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.424050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.424050 (E_RNA) where: Base-Base interactions energy: -42.787 where: short stacking energy: -40.288 Base-Backbone interact. energy: -0.195 local terms energy: -77.441919 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: 1.608 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: 452 Temperature: 0.900000 Total energy: -472.589806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.589806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.589806 (E_RNA) where: Base-Base interactions energy: -324.650 where: short stacking energy: -139.194 Base-Backbone interact. energy: -0.317 local terms energy: -147.623184 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -449.981954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.981954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.981954 (E_RNA) where: Base-Base interactions energy: -317.370 where: short stacking energy: -142.255 Base-Backbone interact. energy: -0.276 local terms energy: -132.335680 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -42.028 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: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -436.852593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.852593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.852593 (E_RNA) where: Base-Base interactions energy: -298.962 where: short stacking energy: -138.766 Base-Backbone interact. energy: -0.009 local terms energy: -137.881205 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -42.838 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: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -428.669686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.669686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.669686 (E_RNA) where: Base-Base interactions energy: -290.687 where: short stacking energy: -125.014 Base-Backbone interact. energy: -0.099 local terms energy: -137.883562 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -39.927 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: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -421.652759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.652759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.652759 (E_RNA) where: Base-Base interactions energy: -275.665 where: short stacking energy: -121.291 Base-Backbone interact. energy: -0.104 local terms energy: -145.884018 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -414.244438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.244438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.244438 (E_RNA) where: Base-Base interactions energy: -281.459 where: short stacking energy: -123.481 Base-Backbone interact. energy: -0.081 local terms energy: -132.703966 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -20.059 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: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -334.728402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.728402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.728402 (E_RNA) where: Base-Base interactions energy: -233.632 where: short stacking energy: -96.034 Base-Backbone interact. energy: -0.561 local terms energy: -100.535230 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -16.788 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: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -216.913831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.913831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.913831 (E_RNA) where: Base-Base interactions energy: -122.913 where: short stacking energy: -78.574 Base-Backbone interact. energy: 0.451 local terms energy: -94.451703 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -145.007138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.007138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.007138 (E_RNA) where: Base-Base interactions energy: -58.589 where: short stacking energy: -58.317 Base-Backbone interact. energy: -0.285 local terms energy: -86.133044 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -5.095 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: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -131.799023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.799023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.799023 (E_RNA) where: Base-Base interactions energy: -53.214 where: short stacking energy: -52.463 Base-Backbone interact. energy: -0.419 local terms energy: -78.166690 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -4.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -483.896226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.896226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.896226 (E_RNA) where: Base-Base interactions energy: -340.656 where: short stacking energy: -145.598 Base-Backbone interact. energy: -2.843 local terms energy: -140.397363 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -41.965 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: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -466.792652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.792652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.792652 (E_RNA) where: Base-Base interactions energy: -312.390 where: short stacking energy: -133.458 Base-Backbone interact. energy: -0.341 local terms energy: -154.061904 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -436.447677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.447677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.447677 (E_RNA) where: Base-Base interactions energy: -295.620 where: short stacking energy: -127.665 Base-Backbone interact. energy: -0.139 local terms energy: -140.688981 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -20.751 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: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -431.087359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.087359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.087359 (E_RNA) where: Base-Base interactions energy: -285.889 where: short stacking energy: -134.338 Base-Backbone interact. energy: -0.022 local terms energy: -145.176543 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -437.712156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.712156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.712156 (E_RNA) where: Base-Base interactions energy: -280.034 where: short stacking energy: -126.348 Base-Backbone interact. energy: -0.019 local terms energy: -157.659295 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -412.120375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.120375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.120375 (E_RNA) where: Base-Base interactions energy: -276.156 where: short stacking energy: -126.137 Base-Backbone interact. energy: -0.203 local terms energy: -135.761457 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -36.480 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: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -316.614251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.614251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.614251 (E_RNA) where: Base-Base interactions energy: -206.533 where: short stacking energy: -81.322 Base-Backbone interact. energy: -0.398 local terms energy: -109.683593 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -12.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -235.521572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.521572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.521572 (E_RNA) where: Base-Base interactions energy: -131.023 where: short stacking energy: -84.769 Base-Backbone interact. energy: 1.291 local terms energy: -105.789617 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -13.581 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: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -137.002597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.002597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.002597 (E_RNA) where: Base-Base interactions energy: -45.612 where: short stacking energy: -39.822 Base-Backbone interact. energy: 0.714 local terms energy: -92.104715 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -123.356069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.356069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.356069 (E_RNA) where: Base-Base interactions energy: -49.742 where: short stacking energy: -39.370 Base-Backbone interact. energy: 0.668 local terms energy: -74.282622 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: 0.261 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: 454 Temperature: 0.900000 Total energy: -477.736849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.736849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.736849 (E_RNA) where: Base-Base interactions energy: -320.266 where: short stacking energy: -137.883 Base-Backbone interact. energy: -1.685 local terms energy: -155.786074 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -461.569894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.569894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.569894 (E_RNA) where: Base-Base interactions energy: -317.125 where: short stacking energy: -147.188 Base-Backbone interact. energy: -0.093 local terms energy: -144.351938 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -431.006763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.006763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.006763 (E_RNA) where: Base-Base interactions energy: -284.526 where: short stacking energy: -127.396 Base-Backbone interact. energy: -0.167 local terms energy: -146.313313 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -36.293 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: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -432.058459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.058459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.058459 (E_RNA) where: Base-Base interactions energy: -292.633 where: short stacking energy: -137.377 Base-Backbone interact. energy: -0.385 local terms energy: -139.040625 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -11.103 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: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -439.955371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.955371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.955371 (E_RNA) where: Base-Base interactions energy: -296.450 where: short stacking energy: -131.032 Base-Backbone interact. energy: 0.908 local terms energy: -144.413813 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -42.806 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: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -408.540313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.540313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.540313 (E_RNA) where: Base-Base interactions energy: -283.556 where: short stacking energy: -129.920 Base-Backbone interact. energy: -0.054 local terms energy: -124.930381 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -334.897695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.897695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.897695 (E_RNA) where: Base-Base interactions energy: -227.328 where: short stacking energy: -89.393 Base-Backbone interact. energy: -0.282 local terms energy: -107.287608 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -245.747415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.747415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.747415 (E_RNA) where: Base-Base interactions energy: -145.200 where: short stacking energy: -84.163 Base-Backbone interact. energy: -0.168 local terms energy: -100.379334 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -155.033669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.033669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.033669 (E_RNA) where: Base-Base interactions energy: -67.399 where: short stacking energy: -47.948 Base-Backbone interact. energy: -0.934 local terms energy: -86.700575 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -4.247 tors. eta vs tors. theta energy: -3.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -138.321456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.321456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.321456 (E_RNA) where: Base-Base interactions energy: -45.026 where: short stacking energy: -45.026 Base-Backbone interact. energy: -0.992 local terms energy: -92.303386 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -10.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -476.101829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.101829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.101829 (E_RNA) where: Base-Base interactions energy: -323.807 where: short stacking energy: -142.114 Base-Backbone interact. energy: -0.934 local terms energy: -151.360197 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -447.149414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.149414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.149414 (E_RNA) where: Base-Base interactions energy: -300.141 where: short stacking energy: -136.732 Base-Backbone interact. energy: -0.097 local terms energy: -146.911240 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -38.529 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: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -461.391594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.391594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.391594 (E_RNA) where: Base-Base interactions energy: -311.502 where: short stacking energy: -140.237 Base-Backbone interact. energy: -1.594 local terms energy: -148.296245 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -434.185005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.185005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.185005 (E_RNA) where: Base-Base interactions energy: -288.705 where: short stacking energy: -128.878 Base-Backbone interact. energy: -1.024 local terms energy: -144.455569 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -41.330 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: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -426.718333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.718333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.718333 (E_RNA) where: Base-Base interactions energy: -280.053 where: short stacking energy: -135.361 Base-Backbone interact. energy: -1.353 local terms energy: -145.312506 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -40.092 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: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -401.778041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.778041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.778041 (E_RNA) where: Base-Base interactions energy: -264.122 where: short stacking energy: -123.525 Base-Backbone interact. energy: -0.142 local terms energy: -137.514244 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -32.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -366.632061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.632061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.632061 (E_RNA) where: Base-Base interactions energy: -255.397 where: short stacking energy: -100.876 Base-Backbone interact. energy: -1.584 local terms energy: -109.651075 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -19.052 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: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -265.043644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.043644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.043644 (E_RNA) where: Base-Base interactions energy: -164.186 where: short stacking energy: -80.190 Base-Backbone interact. energy: -0.247 local terms energy: -100.610634 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -15.874 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: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -146.049189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.049189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.049189 (E_RNA) where: Base-Base interactions energy: -58.195 where: short stacking energy: -54.511 Base-Backbone interact. energy: -0.456 local terms energy: -87.398819 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -9.569 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: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -136.975702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.975702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.975702 (E_RNA) where: Base-Base interactions energy: -50.892 where: short stacking energy: -48.726 Base-Backbone interact. energy: -0.211 local terms energy: -85.872515 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -8.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -471.044472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.044472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.044472 (E_RNA) where: Base-Base interactions energy: -330.227 where: short stacking energy: -139.164 Base-Backbone interact. energy: 0.997 local terms energy: -141.814969 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -37.681 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: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -448.864803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.864803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.864803 (E_RNA) where: Base-Base interactions energy: -299.679 where: short stacking energy: -145.735 Base-Backbone interact. energy: -0.026 local terms energy: -149.159503 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -23.837 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: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -460.250623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.250623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.250623 (E_RNA) where: Base-Base interactions energy: -316.651 where: short stacking energy: -135.535 Base-Backbone interact. energy: -0.326 local terms energy: -143.274153 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -448.354188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.354188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.354188 (E_RNA) where: Base-Base interactions energy: -300.560 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.974 local terms energy: -146.820042 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -44.963 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: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -429.396047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.396047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.396047 (E_RNA) where: Base-Base interactions energy: -284.399 where: short stacking energy: -130.094 Base-Backbone interact. energy: -0.065 local terms energy: -144.931963 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -386.801660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.801660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.801660 (E_RNA) where: Base-Base interactions energy: -251.185 where: short stacking energy: -111.469 Base-Backbone interact. energy: -0.894 local terms energy: -134.723373 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -23.832 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: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -352.897067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.897067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.897067 (E_RNA) where: Base-Base interactions energy: -251.741 where: short stacking energy: -91.073 Base-Backbone interact. energy: 8.689 local terms energy: -109.845334 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -15.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -270.430883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.430883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.430883 (E_RNA) where: Base-Base interactions energy: -174.364 where: short stacking energy: -72.827 Base-Backbone interact. energy: -0.418 local terms energy: -95.648601 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -13.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -151.159404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.159404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.159404 (E_RNA) where: Base-Base interactions energy: -58.069 where: short stacking energy: -36.061 Base-Backbone interact. energy: -0.518 local terms energy: -92.572803 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -129.597101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.597101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.597101 (E_RNA) where: Base-Base interactions energy: -52.586 where: short stacking energy: -33.811 Base-Backbone interact. energy: -0.103 local terms energy: -76.908084 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: 0.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -468.979742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.979742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.979742 (E_RNA) where: Base-Base interactions energy: -317.159 where: short stacking energy: -130.822 Base-Backbone interact. energy: -1.285 local terms energy: -150.535680 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -38.785 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: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -464.113004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.113004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.113004 (E_RNA) where: Base-Base interactions energy: -323.754 where: short stacking energy: -141.034 Base-Backbone interact. energy: -0.489 local terms energy: -139.869008 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -43.525 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: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -451.666831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.666831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.666831 (E_RNA) where: Base-Base interactions energy: -307.929 where: short stacking energy: -148.168 Base-Backbone interact. energy: -0.103 local terms energy: -143.634318 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -442.473506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.473506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.473506 (E_RNA) where: Base-Base interactions energy: -292.621 where: short stacking energy: -134.940 Base-Backbone interact. energy: -0.014 local terms energy: -149.838991 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -45.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -430.364595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.364595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.364595 (E_RNA) where: Base-Base interactions energy: -297.119 where: short stacking energy: -142.753 Base-Backbone interact. energy: -0.035 local terms energy: -133.211123 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -329.619480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.619480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.619480 (E_RNA) where: Base-Base interactions energy: -225.066 where: short stacking energy: -87.966 Base-Backbone interact. energy: -0.208 local terms energy: -104.346003 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -14.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -374.998311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.998311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.998311 (E_RNA) where: Base-Base interactions energy: -250.042 where: short stacking energy: -108.021 Base-Backbone interact. energy: -0.233 local terms energy: -124.723150 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -156.700722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.700722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.700722 (E_RNA) where: Base-Base interactions energy: -75.672 where: short stacking energy: -60.964 Base-Backbone interact. energy: -0.478 local terms energy: -80.550323 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -7.279 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: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -218.036577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.036577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.036577 (E_RNA) where: Base-Base interactions energy: -127.727 where: short stacking energy: -70.318 Base-Backbone interact. energy: -0.227 local terms energy: -90.082670 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -9.500 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: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -138.742381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.742381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.742381 (E_RNA) where: Base-Base interactions energy: -60.936 where: short stacking energy: -40.647 Base-Backbone interact. energy: 1.908 local terms energy: -79.715187 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: 1.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -464.586635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.586635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.586635 (E_RNA) where: Base-Base interactions energy: -327.170 where: short stacking energy: -142.565 Base-Backbone interact. energy: -0.151 local terms energy: -137.265345 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -472.102476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.102476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.102476 (E_RNA) where: Base-Base interactions energy: -323.517 where: short stacking energy: -127.489 Base-Backbone interact. energy: -0.710 local terms energy: -147.875290 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -448.790348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.790348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.790348 (E_RNA) where: Base-Base interactions energy: -302.246 where: short stacking energy: -144.106 Base-Backbone interact. energy: -0.056 local terms energy: -146.488473 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -445.792304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.792304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.792304 (E_RNA) where: Base-Base interactions energy: -297.951 where: short stacking energy: -139.739 Base-Backbone interact. energy: -0.115 local terms energy: -147.725807 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -45.616 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: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -427.773181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.773181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.773181 (E_RNA) where: Base-Base interactions energy: -290.805 where: short stacking energy: -139.257 Base-Backbone interact. energy: -0.159 local terms energy: -136.808643 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -329.786507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.786507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.786507 (E_RNA) where: Base-Base interactions energy: -234.788 where: short stacking energy: -107.743 Base-Backbone interact. energy: -0.569 local terms energy: -94.429071 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -19.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -338.762363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.762363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.762363 (E_RNA) where: Base-Base interactions energy: -214.813 where: short stacking energy: -100.183 Base-Backbone interact. energy: -1.090 local terms energy: -122.859609 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -153.102682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.102682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.102682 (E_RNA) where: Base-Base interactions energy: -69.068 where: short stacking energy: -54.468 Base-Backbone interact. energy: -0.398 local terms energy: -83.637206 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -0.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -187.383093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.383093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.383093 (E_RNA) where: Base-Base interactions energy: -96.994 where: short stacking energy: -42.978 Base-Backbone interact. energy: -0.324 local terms energy: -90.065607 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -2.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -148.137015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.137015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.137015 (E_RNA) where: Base-Base interactions energy: -51.727 where: short stacking energy: -40.812 Base-Backbone interact. energy: 0.482 local terms energy: -96.891745 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -0.478 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: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -460.882632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.882632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.882632 (E_RNA) where: Base-Base interactions energy: -312.230 where: short stacking energy: -139.221 Base-Backbone interact. energy: -0.581 local terms energy: -148.071194 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -466.011825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.011825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.011825 (E_RNA) where: Base-Base interactions energy: -325.667 where: short stacking energy: -133.550 Base-Backbone interact. energy: -0.498 local terms energy: -139.846796 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -434.858804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.858804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.858804 (E_RNA) where: Base-Base interactions energy: -297.932 where: short stacking energy: -135.423 Base-Backbone interact. energy: 0.278 local terms energy: -137.204738 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -40.153 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: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -420.004670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.004670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.004670 (E_RNA) where: Base-Base interactions energy: -286.800 where: short stacking energy: -130.822 Base-Backbone interact. energy: -0.351 local terms energy: -132.853799 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -415.416529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.416529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.416529 (E_RNA) where: Base-Base interactions energy: -290.673 where: short stacking energy: -127.267 Base-Backbone interact. energy: 0.252 local terms energy: -124.995973 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -346.823493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.823493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.823493 (E_RNA) where: Base-Base interactions energy: -220.491 where: short stacking energy: -101.276 Base-Backbone interact. energy: -1.765 local terms energy: -124.567099 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -26.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -333.490849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.490849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.490849 (E_RNA) where: Base-Base interactions energy: -225.250 where: short stacking energy: -96.694 Base-Backbone interact. energy: -0.344 local terms energy: -107.896237 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -16.138 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: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -156.818160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.818160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.818160 (E_RNA) where: Base-Base interactions energy: -65.001 where: short stacking energy: -63.848 Base-Backbone interact. energy: -0.370 local terms energy: -91.447703 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -4.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -210.225791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.225791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.225791 (E_RNA) where: Base-Base interactions energy: -103.860 where: short stacking energy: -56.355 Base-Backbone interact. energy: -0.749 local terms energy: -105.616284 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -9.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -149.918684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.918684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.918684 (E_RNA) where: Base-Base interactions energy: -73.566 where: short stacking energy: -57.251 Base-Backbone interact. energy: 0.521 local terms energy: -76.873360 where: bonds (distance) C4'-P energy: -11.724 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -8.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -463.966665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.966665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.966665 (E_RNA) where: Base-Base interactions energy: -319.956 where: short stacking energy: -139.401 Base-Backbone interact. energy: -0.616 local terms energy: -143.394899 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -460.998887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.998887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.998887 (E_RNA) where: Base-Base interactions energy: -323.058 where: short stacking energy: -139.653 Base-Backbone interact. energy: -0.052 local terms energy: -137.889313 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -39.837 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: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -445.420452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.420452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.420452 (E_RNA) where: Base-Base interactions energy: -310.254 where: short stacking energy: -138.252 Base-Backbone interact. energy: -0.539 local terms energy: -134.626745 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -43.556 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: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -436.020359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.020359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.020359 (E_RNA) where: Base-Base interactions energy: -302.313 where: short stacking energy: -141.279 Base-Backbone interact. energy: -0.010 local terms energy: -133.697462 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -43.866 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: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -416.459689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.459689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.459689 (E_RNA) where: Base-Base interactions energy: -273.506 where: short stacking energy: -124.723 Base-Backbone interact. energy: -0.106 local terms energy: -142.847566 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -40.634 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: 460 Temperature: 1.150000 Total energy: -369.864568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.864568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.864568 (E_RNA) where: Base-Base interactions energy: -243.308 where: short stacking energy: -110.550 Base-Backbone interact. energy: -0.028 local terms energy: -126.528682 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -325.943065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.943065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.943065 (E_RNA) where: Base-Base interactions energy: -230.280 where: short stacking energy: -97.619 Base-Backbone interact. energy: -0.309 local terms energy: -95.354722 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -17.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -148.315524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.315524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.315524 (E_RNA) where: Base-Base interactions energy: -46.280 where: short stacking energy: -43.338 Base-Backbone interact. energy: -0.750 local terms energy: -101.285346 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -10.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -203.387246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.387246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.387246 (E_RNA) where: Base-Base interactions energy: -110.526 where: short stacking energy: -64.515 Base-Backbone interact. energy: -0.176 local terms energy: -92.686197 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -12.246 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: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -126.892664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.892664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.892664 (E_RNA) where: Base-Base interactions energy: -44.823 where: short stacking energy: -43.928 Base-Backbone interact. energy: -0.058 local terms energy: -82.011268 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -7.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -472.482571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.482571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.482571 (E_RNA) where: Base-Base interactions energy: -327.073 where: short stacking energy: -142.148 Base-Backbone interact. energy: -0.431 local terms energy: -144.979032 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -455.515448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.515448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.515448 (E_RNA) where: Base-Base interactions energy: -309.073 where: short stacking energy: -140.575 Base-Backbone interact. energy: -0.036 local terms energy: -146.407226 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -454.304594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.304594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.304594 (E_RNA) where: Base-Base interactions energy: -313.152 where: short stacking energy: -135.721 Base-Backbone interact. energy: 0.213 local terms energy: -141.365143 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -437.105174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.105174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.105174 (E_RNA) where: Base-Base interactions energy: -296.262 where: short stacking energy: -131.641 Base-Backbone interact. energy: -0.007 local terms energy: -140.835515 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -41.435 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: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -406.116474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.116474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.116474 (E_RNA) where: Base-Base interactions energy: -283.268 where: short stacking energy: -126.985 Base-Backbone interact. energy: -1.502 local terms energy: -121.347157 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -388.638280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.638280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.638280 (E_RNA) where: Base-Base interactions energy: -257.163 where: short stacking energy: -124.730 Base-Backbone interact. energy: 0.411 local terms energy: -131.886466 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -314.484931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.484931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.484931 (E_RNA) where: Base-Base interactions energy: -211.568 where: short stacking energy: -91.142 Base-Backbone interact. energy: -1.227 local terms energy: -101.689903 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -15.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -232.519700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.519700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.519700 (E_RNA) where: Base-Base interactions energy: -160.482 where: short stacking energy: -72.091 Base-Backbone interact. energy: 3.239 local terms energy: -75.277432 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -8.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -153.771074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.771074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.771074 (E_RNA) where: Base-Base interactions energy: -71.357 where: short stacking energy: -46.501 Base-Backbone interact. energy: 4.944 local terms energy: -87.357967 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: 0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -153.576600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.576600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.576600 (E_RNA) where: Base-Base interactions energy: -84.841 where: short stacking energy: -46.195 Base-Backbone interact. energy: -0.374 local terms energy: -68.361081 where: bonds (distance) C4'-P energy: -11.815 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -0.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -470.514337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.514337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.514337 (E_RNA) where: Base-Base interactions energy: -325.796 where: short stacking energy: -138.535 Base-Backbone interact. energy: -0.415 local terms energy: -144.303982 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -22.626 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: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -453.151030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.151030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.151030 (E_RNA) where: Base-Base interactions energy: -307.028 where: short stacking energy: -141.824 Base-Backbone interact. energy: -0.048 local terms energy: -146.074601 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -453.210971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.210971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.210971 (E_RNA) where: Base-Base interactions energy: -309.628 where: short stacking energy: -131.073 Base-Backbone interact. energy: -0.192 local terms energy: -143.390226 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -23.048 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: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -431.576527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.576527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.576527 (E_RNA) where: Base-Base interactions energy: -280.485 where: short stacking energy: -130.555 Base-Backbone interact. energy: -0.026 local terms energy: -151.065137 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -424.254496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.254496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.254496 (E_RNA) where: Base-Base interactions energy: -299.379 where: short stacking energy: -131.839 Base-Backbone interact. energy: -0.502 local terms energy: -124.373070 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -34.774 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: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -371.797450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.797450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.797450 (E_RNA) where: Base-Base interactions energy: -251.436 where: short stacking energy: -104.169 Base-Backbone interact. energy: -0.492 local terms energy: -119.869511 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -320.832936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.832936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.832936 (E_RNA) where: Base-Base interactions energy: -205.934 where: short stacking energy: -89.358 Base-Backbone interact. energy: -3.348 local terms energy: -111.551025 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -19.649 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: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -275.750705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.750705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.750705 (E_RNA) where: Base-Base interactions energy: -182.540 where: short stacking energy: -84.385 Base-Backbone interact. energy: -0.273 local terms energy: -92.937030 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -126.048962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.048962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.048962 (E_RNA) where: Base-Base interactions energy: -41.346 where: short stacking energy: -41.346 Base-Backbone interact. energy: -0.101 local terms energy: -84.602090 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: 0.589 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: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -129.519283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.519283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.519283 (E_RNA) where: Base-Base interactions energy: -63.319 where: short stacking energy: -32.462 Base-Backbone interact. energy: -0.401 local terms energy: -65.799235 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: 1.232 tors. eta vs tors. theta energy: -1.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -461.689862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.689862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.689862 (E_RNA) where: Base-Base interactions energy: -315.415 where: short stacking energy: -147.358 Base-Backbone interact. energy: -1.631 local terms energy: -144.643888 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -461.187591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.187591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.187591 (E_RNA) where: Base-Base interactions energy: -321.517 where: short stacking energy: -145.039 Base-Backbone interact. energy: -1.432 local terms energy: -138.237707 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -37.365 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: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -462.209471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.209471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.209471 (E_RNA) where: Base-Base interactions energy: -310.369 where: short stacking energy: -149.871 Base-Backbone interact. energy: 0.098 local terms energy: -151.938541 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -46.694 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: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -428.671693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.671693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.671693 (E_RNA) where: Base-Base interactions energy: -287.540 where: short stacking energy: -129.961 Base-Backbone interact. energy: -0.062 local terms energy: -141.069561 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -426.964439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.964439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.964439 (E_RNA) where: Base-Base interactions energy: -288.345 where: short stacking energy: -131.909 Base-Backbone interact. energy: -0.568 local terms energy: -138.051387 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -37.659 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: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -316.058828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.058828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.058828 (E_RNA) where: Base-Base interactions energy: -196.691 where: short stacking energy: -88.036 Base-Backbone interact. energy: 0.667 local terms energy: -120.034477 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -23.201 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: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -370.627985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.627985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.627985 (E_RNA) where: Base-Base interactions energy: -238.747 where: short stacking energy: -113.842 Base-Backbone interact. energy: -0.099 local terms energy: -131.782487 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -287.543003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.543003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.543003 (E_RNA) where: Base-Base interactions energy: -179.843 where: short stacking energy: -77.511 Base-Backbone interact. energy: 0.269 local terms energy: -107.969634 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -143.247153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.247153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.247153 (E_RNA) where: Base-Base interactions energy: -64.386 where: short stacking energy: -63.997 Base-Backbone interact. energy: 1.528 local terms energy: -80.389553 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -11.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -136.547607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.547607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.547607 (E_RNA) where: Base-Base interactions energy: -61.909 where: short stacking energy: -43.780 Base-Backbone interact. energy: -1.302 local terms energy: -73.337151 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -11.403 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: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -482.385074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.385074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.385074 (E_RNA) where: Base-Base interactions energy: -330.598 where: short stacking energy: -147.345 Base-Backbone interact. energy: -1.316 local terms energy: -150.471418 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -40.729 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: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -470.227267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.227267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.227267 (E_RNA) where: Base-Base interactions energy: -322.841 where: short stacking energy: -140.533 Base-Backbone interact. energy: -0.359 local terms energy: -147.027537 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -452.656829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.656829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.656829 (E_RNA) where: Base-Base interactions energy: -304.327 where: short stacking energy: -145.720 Base-Backbone interact. energy: -0.076 local terms energy: -148.253810 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -45.506 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: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -433.691059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.691059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.691059 (E_RNA) where: Base-Base interactions energy: -299.911 where: short stacking energy: -139.912 Base-Backbone interact. energy: 0.938 local terms energy: -134.718438 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -427.297682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.297682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.297682 (E_RNA) where: Base-Base interactions energy: -293.573 where: short stacking energy: -126.068 Base-Backbone interact. energy: -0.017 local terms energy: -133.708065 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -347.988451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.988451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.988451 (E_RNA) where: Base-Base interactions energy: -234.960 where: short stacking energy: -98.836 Base-Backbone interact. energy: -0.611 local terms energy: -112.417029 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -329.727277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.727277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.727277 (E_RNA) where: Base-Base interactions energy: -214.572 where: short stacking energy: -94.501 Base-Backbone interact. energy: 1.439 local terms energy: -116.593762 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -22.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -272.159643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.159643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.159643 (E_RNA) where: Base-Base interactions energy: -167.695 where: short stacking energy: -77.377 Base-Backbone interact. energy: -0.485 local terms energy: -103.979757 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -177.481866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.481866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.481866 (E_RNA) where: Base-Base interactions energy: -88.069 where: short stacking energy: -57.682 Base-Backbone interact. energy: -0.115 local terms energy: -89.297315 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -5.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -132.714830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.714830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.714830 (E_RNA) where: Base-Base interactions energy: -41.187 where: short stacking energy: -35.586 Base-Backbone interact. energy: -0.824 local terms energy: -90.703990 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -4.127 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: 465 Temperature: 0.900000 Total energy: -478.489870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.489870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.489870 (E_RNA) where: Base-Base interactions energy: -329.143 where: short stacking energy: -151.849 Base-Backbone interact. energy: -0.154 local terms energy: -149.192801 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -442.719008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.719008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.719008 (E_RNA) where: Base-Base interactions energy: -296.266 where: short stacking energy: -139.479 Base-Backbone interact. energy: 0.060 local terms energy: -146.513356 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -21.602 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: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -460.985606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.985606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.985606 (E_RNA) where: Base-Base interactions energy: -313.125 where: short stacking energy: -137.208 Base-Backbone interact. energy: 0.382 local terms energy: -148.242601 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -430.598776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.598776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.598776 (E_RNA) where: Base-Base interactions energy: -283.862 where: short stacking energy: -133.282 Base-Backbone interact. energy: 0.134 local terms energy: -146.871485 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -416.426798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.426798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.426798 (E_RNA) where: Base-Base interactions energy: -282.014 where: short stacking energy: -119.521 Base-Backbone interact. energy: -0.117 local terms energy: -134.295430 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -39.518 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: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -354.324077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.324077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.324077 (E_RNA) where: Base-Base interactions energy: -233.162 where: short stacking energy: -107.000 Base-Backbone interact. energy: 0.131 local terms energy: -121.293593 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -29.894 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: 465 Temperature: 1.200000 Total energy: -338.941102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.941102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.941102 (E_RNA) where: Base-Base interactions energy: -231.297 where: short stacking energy: -107.112 Base-Backbone interact. energy: -0.165 local terms energy: -107.478817 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -270.335054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.335054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.335054 (E_RNA) where: Base-Base interactions energy: -159.196 where: short stacking energy: -70.724 Base-Backbone interact. energy: -0.538 local terms energy: -110.601398 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -14.803 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: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -169.549743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.549743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.549743 (E_RNA) where: Base-Base interactions energy: -87.870 where: short stacking energy: -61.120 Base-Backbone interact. energy: -1.355 local terms energy: -80.324682 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -3.222 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: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -126.901423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.901423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.901423 (E_RNA) where: Base-Base interactions energy: -44.224 where: short stacking energy: -37.924 Base-Backbone interact. energy: -1.257 local terms energy: -81.420465 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -470.136623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.136623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.136623 (E_RNA) where: Base-Base interactions energy: -331.321 where: short stacking energy: -146.119 Base-Backbone interact. energy: -0.317 local terms energy: -138.498400 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -456.350358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.350358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.350358 (E_RNA) where: Base-Base interactions energy: -307.309 where: short stacking energy: -145.759 Base-Backbone interact. energy: -0.035 local terms energy: -149.006051 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -43.228 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: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -451.894313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.894313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.894313 (E_RNA) where: Base-Base interactions energy: -296.081 where: short stacking energy: -133.342 Base-Backbone interact. energy: -0.046 local terms energy: -155.767411 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -443.047058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.047058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.047058 (E_RNA) where: Base-Base interactions energy: -301.079 where: short stacking energy: -130.135 Base-Backbone interact. energy: -0.181 local terms energy: -141.787802 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -414.511351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.511351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.511351 (E_RNA) where: Base-Base interactions energy: -284.819 where: short stacking energy: -129.271 Base-Backbone interact. energy: -0.007 local terms energy: -129.685920 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -38.361 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: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -346.627280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.627280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.627280 (E_RNA) where: Base-Base interactions energy: -216.426 where: short stacking energy: -94.510 Base-Backbone interact. energy: 0.302 local terms energy: -130.503583 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -23.577 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: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -337.606140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.606140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.606140 (E_RNA) where: Base-Base interactions energy: -223.452 where: short stacking energy: -108.790 Base-Backbone interact. energy: -0.371 local terms energy: -113.783050 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -264.268967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.268967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.268967 (E_RNA) where: Base-Base interactions energy: -162.686 where: short stacking energy: -68.604 Base-Backbone interact. energy: -0.915 local terms energy: -100.667826 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -12.920 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: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -151.215514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.215514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.215514 (E_RNA) where: Base-Base interactions energy: -48.919 where: short stacking energy: -47.250 Base-Backbone interact. energy: -0.247 local terms energy: -102.049053 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -10.072 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: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -158.643332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.643332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.643332 (E_RNA) where: Base-Base interactions energy: -54.760 where: short stacking energy: -47.021 Base-Backbone interact. energy: -0.321 local terms energy: -103.562533 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -11.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -468.469149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.469149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.469149 (E_RNA) where: Base-Base interactions energy: -318.005 where: short stacking energy: -145.686 Base-Backbone interact. energy: -0.630 local terms energy: -149.833877 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -446.480945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.480945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.480945 (E_RNA) where: Base-Base interactions energy: -304.980 where: short stacking energy: -142.338 Base-Backbone interact. energy: 0.710 local terms energy: -142.211386 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -14.291 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: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -449.061946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.061946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.061946 (E_RNA) where: Base-Base interactions energy: -298.346 where: short stacking energy: -139.725 Base-Backbone interact. energy: -0.002 local terms energy: -150.714157 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -452.855003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.855003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.855003 (E_RNA) where: Base-Base interactions energy: -302.386 where: short stacking energy: -132.617 Base-Backbone interact. energy: -0.500 local terms energy: -149.969506 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -422.998376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.998376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.998376 (E_RNA) where: Base-Base interactions energy: -287.484 where: short stacking energy: -131.410 Base-Backbone interact. energy: 0.774 local terms energy: -136.288384 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -348.055402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.055402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.055402 (E_RNA) where: Base-Base interactions energy: -215.669 where: short stacking energy: -105.752 Base-Backbone interact. energy: -0.015 local terms energy: -132.371061 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -33.406 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: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -336.601907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.601907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.601907 (E_RNA) where: Base-Base interactions energy: -227.637 where: short stacking energy: -95.000 Base-Backbone interact. energy: -0.061 local terms energy: -108.904254 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -267.341794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.341794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.341794 (E_RNA) where: Base-Base interactions energy: -175.238 where: short stacking energy: -88.031 Base-Backbone interact. energy: -0.094 local terms energy: -92.009874 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -138.813023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.813023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.813023 (E_RNA) where: Base-Base interactions energy: -57.346 where: short stacking energy: -44.103 Base-Backbone interact. energy: -0.852 local terms energy: -80.615409 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: 0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -127.189317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.189317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.189317 (E_RNA) where: Base-Base interactions energy: -50.388 where: short stacking energy: -27.855 Base-Backbone interact. energy: -0.657 local terms energy: -76.144992 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -5.895 tors. eta vs tors. theta energy: 1.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -464.498745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.498745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.498745 (E_RNA) where: Base-Base interactions energy: -319.148 where: short stacking energy: -138.081 Base-Backbone interact. energy: -0.172 local terms energy: -145.178438 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -458.682914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.682914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.682914 (E_RNA) where: Base-Base interactions energy: -303.378 where: short stacking energy: -139.560 Base-Backbone interact. energy: -0.607 local terms energy: -154.697970 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -448.732576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.732576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.732576 (E_RNA) where: Base-Base interactions energy: -299.552 where: short stacking energy: -127.839 Base-Backbone interact. energy: 0.361 local terms energy: -149.541429 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -35.087 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: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -442.131350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.131350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.131350 (E_RNA) where: Base-Base interactions energy: -298.146 where: short stacking energy: -135.743 Base-Backbone interact. energy: -0.092 local terms energy: -143.893138 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -430.623360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.623360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.623360 (E_RNA) where: Base-Base interactions energy: -296.013 where: short stacking energy: -140.935 Base-Backbone interact. energy: -0.034 local terms energy: -134.577037 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -39.159 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: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -364.109299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.109299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.109299 (E_RNA) where: Base-Base interactions energy: -240.289 where: short stacking energy: -101.944 Base-Backbone interact. energy: 0.869 local terms energy: -124.688771 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -32.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -350.680280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.680280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.680280 (E_RNA) where: Base-Base interactions energy: -239.166 where: short stacking energy: -117.510 Base-Backbone interact. energy: -0.506 local terms energy: -111.008532 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -261.909994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.909994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.909994 (E_RNA) where: Base-Base interactions energy: -154.856 where: short stacking energy: -74.822 Base-Backbone interact. energy: -0.259 local terms energy: -106.794581 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -14.337 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: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -187.226097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.226097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.226097 (E_RNA) where: Base-Base interactions energy: -95.701 where: short stacking energy: -52.084 Base-Backbone interact. energy: -3.440 local terms energy: -88.085215 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -141.446388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.446388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.446388 (E_RNA) where: Base-Base interactions energy: -49.852 where: short stacking energy: -49.852 Base-Backbone interact. energy: -0.394 local terms energy: -91.201189 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -6.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -480.269371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.269371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.269371 (E_RNA) where: Base-Base interactions energy: -336.852 where: short stacking energy: -154.097 Base-Backbone interact. energy: -0.367 local terms energy: -143.050421 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -463.641425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.641425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.641425 (E_RNA) where: Base-Base interactions energy: -332.890 where: short stacking energy: -131.855 Base-Backbone interact. energy: -0.456 local terms energy: -130.294893 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -435.394816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.394816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.394816 (E_RNA) where: Base-Base interactions energy: -292.873 where: short stacking energy: -127.565 Base-Backbone interact. energy: -2.047 local terms energy: -140.474711 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -437.461531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.461531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.461531 (E_RNA) where: Base-Base interactions energy: -298.855 where: short stacking energy: -130.564 Base-Backbone interact. energy: -0.002 local terms energy: -138.604764 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -417.440389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.440389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.440389 (E_RNA) where: Base-Base interactions energy: -283.311 where: short stacking energy: -134.935 Base-Backbone interact. energy: -0.098 local terms energy: -134.031687 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -339.223265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.223265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.223265 (E_RNA) where: Base-Base interactions energy: -234.786 where: short stacking energy: -106.006 Base-Backbone interact. energy: 3.798 local terms energy: -108.234958 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -350.440828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.440828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.440828 (E_RNA) where: Base-Base interactions energy: -220.616 where: short stacking energy: -113.813 Base-Backbone interact. energy: -0.291 local terms energy: -129.533184 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -266.078106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.078106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.078106 (E_RNA) where: Base-Base interactions energy: -154.543 where: short stacking energy: -57.726 Base-Backbone interact. energy: -0.555 local terms energy: -110.981039 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -6.798 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: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -139.258348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.258348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.258348 (E_RNA) where: Base-Base interactions energy: -52.129 where: short stacking energy: -45.344 Base-Backbone interact. energy: 0.811 local terms energy: -87.940420 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -4.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -129.657828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.657828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.657828 (E_RNA) where: Base-Base interactions energy: -38.230 where: short stacking energy: -38.230 Base-Backbone interact. energy: -0.287 local terms energy: -91.140625 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -1.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -470.980502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.980502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.980502 (E_RNA) where: Base-Base interactions energy: -321.433 where: short stacking energy: -149.490 Base-Backbone interact. energy: -0.497 local terms energy: -149.050514 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -452.115184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.115184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.115184 (E_RNA) where: Base-Base interactions energy: -310.097 where: short stacking energy: -137.410 Base-Backbone interact. energy: -1.545 local terms energy: -140.472981 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -38.010 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: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -440.260797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.260797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.260797 (E_RNA) where: Base-Base interactions energy: -292.134 where: short stacking energy: -132.037 Base-Backbone interact. energy: -0.017 local terms energy: -148.109853 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -39.491 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: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -423.337350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.337350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.337350 (E_RNA) where: Base-Base interactions energy: -293.122 where: short stacking energy: -146.731 Base-Backbone interact. energy: -0.013 local terms energy: -130.202690 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -427.984503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.984503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.984503 (E_RNA) where: Base-Base interactions energy: -285.330 where: short stacking energy: -127.579 Base-Backbone interact. energy: -0.178 local terms energy: -142.476467 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -37.236 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: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -355.131503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.131503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.131503 (E_RNA) where: Base-Base interactions energy: -248.406 where: short stacking energy: -99.720 Base-Backbone interact. energy: -0.628 local terms energy: -106.097845 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -355.609671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.609671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.609671 (E_RNA) where: Base-Base interactions energy: -231.502 where: short stacking energy: -113.032 Base-Backbone interact. energy: -0.136 local terms energy: -123.972046 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -280.539927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.539927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.539927 (E_RNA) where: Base-Base interactions energy: -175.706 where: short stacking energy: -83.981 Base-Backbone interact. energy: -0.191 local terms energy: -104.642379 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -14.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -126.420736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.420736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.420736 (E_RNA) where: Base-Base interactions energy: -56.260 where: short stacking energy: -40.466 Base-Backbone interact. energy: 1.103 local terms energy: -71.263651 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: 4.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -196.188435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.188435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.188435 (E_RNA) where: Base-Base interactions energy: -103.347 where: short stacking energy: -49.306 Base-Backbone interact. energy: -0.192 local terms energy: -92.649363 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -8.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -474.064294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.064294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.064294 (E_RNA) where: Base-Base interactions energy: -331.739 where: short stacking energy: -149.121 Base-Backbone interact. energy: -0.538 local terms energy: -141.786755 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -438.248307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.248307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.248307 (E_RNA) where: Base-Base interactions energy: -304.784 where: short stacking energy: -128.493 Base-Backbone interact. energy: -0.194 local terms energy: -133.270147 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -433.246555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.246555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.246555 (E_RNA) where: Base-Base interactions energy: -295.059 where: short stacking energy: -134.229 Base-Backbone interact. energy: 0.113 local terms energy: -138.301239 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -437.082169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.082169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.082169 (E_RNA) where: Base-Base interactions energy: -290.769 where: short stacking energy: -136.138 Base-Backbone interact. energy: -0.337 local terms energy: -145.976312 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -430.412611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.412611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.412611 (E_RNA) where: Base-Base interactions energy: -285.911 where: short stacking energy: -133.327 Base-Backbone interact. energy: -1.364 local terms energy: -143.138442 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -310.414831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.414831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.414831 (E_RNA) where: Base-Base interactions energy: -198.531 where: short stacking energy: -88.630 Base-Backbone interact. energy: -0.108 local terms energy: -111.776001 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -20.136 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: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -345.890971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.890971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.890971 (E_RNA) where: Base-Base interactions energy: -226.666 where: short stacking energy: -92.622 Base-Backbone interact. energy: -0.372 local terms energy: -118.853259 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -255.002662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.002662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.002662 (E_RNA) where: Base-Base interactions energy: -149.760 where: short stacking energy: -78.512 Base-Backbone interact. energy: -0.005 local terms energy: -105.238605 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -19.398 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: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -144.872131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.872131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.872131 (E_RNA) where: Base-Base interactions energy: -54.827 where: short stacking energy: -46.259 Base-Backbone interact. energy: -0.707 local terms energy: -89.338098 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: 2.257 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: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -193.146124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.146124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.146124 (E_RNA) where: Base-Base interactions energy: -110.038 where: short stacking energy: -58.475 Base-Backbone interact. energy: -0.363 local terms energy: -82.745978 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -8.849 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: 472 Temperature: 0.900000 Total energy: -469.339238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.339238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.339238 (E_RNA) where: Base-Base interactions energy: -327.073 where: short stacking energy: -147.921 Base-Backbone interact. energy: -1.171 local terms energy: -141.095169 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -448.986147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.986147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.986147 (E_RNA) where: Base-Base interactions energy: -315.487 where: short stacking energy: -144.793 Base-Backbone interact. energy: 0.147 local terms energy: -133.645972 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -39.520 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: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -447.329689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.329689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.329689 (E_RNA) where: Base-Base interactions energy: -302.225 where: short stacking energy: -124.156 Base-Backbone interact. energy: -0.083 local terms energy: -145.021399 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -436.031878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.031878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.031878 (E_RNA) where: Base-Base interactions energy: -290.988 where: short stacking energy: -131.391 Base-Backbone interact. energy: -0.703 local terms energy: -144.341056 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -412.113457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.113457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.113457 (E_RNA) where: Base-Base interactions energy: -275.241 where: short stacking energy: -113.550 Base-Backbone interact. energy: -0.806 local terms energy: -136.066365 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -311.715499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.715499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.715499 (E_RNA) where: Base-Base interactions energy: -187.030 where: short stacking energy: -99.872 Base-Backbone interact. energy: -0.577 local terms energy: -124.108530 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -325.442813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.442813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.442813 (E_RNA) where: Base-Base interactions energy: -226.176 where: short stacking energy: -97.868 Base-Backbone interact. energy: -0.644 local terms energy: -98.623010 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -20.276 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: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -278.707829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.707829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.707829 (E_RNA) where: Base-Base interactions energy: -177.968 where: short stacking energy: -79.862 Base-Backbone interact. energy: -0.514 local terms energy: -100.225806 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -14.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -211.642473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.642473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.642473 (E_RNA) where: Base-Base interactions energy: -122.059 where: short stacking energy: -64.916 Base-Backbone interact. energy: -0.463 local terms energy: -89.121036 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -11.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -139.003001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.003001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.003001 (E_RNA) where: Base-Base interactions energy: -51.143 where: short stacking energy: -47.819 Base-Backbone interact. energy: -0.535 local terms energy: -87.325568 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -0.068 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: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -468.325622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.325622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.325622 (E_RNA) where: Base-Base interactions energy: -315.194 where: short stacking energy: -143.610 Base-Backbone interact. energy: -0.642 local terms energy: -152.490184 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -42.800 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: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -462.457749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.457749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.457749 (E_RNA) where: Base-Base interactions energy: -303.707 where: short stacking energy: -144.027 Base-Backbone interact. energy: -0.029 local terms energy: -158.721671 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -442.315386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.315386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.315386 (E_RNA) where: Base-Base interactions energy: -298.202 where: short stacking energy: -138.860 Base-Backbone interact. energy: -0.107 local terms energy: -144.006069 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -37.654 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: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -428.154597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.154597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.154597 (E_RNA) where: Base-Base interactions energy: -300.226 where: short stacking energy: -139.821 Base-Backbone interact. energy: -0.718 local terms energy: -127.210836 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -424.723461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.723461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.723461 (E_RNA) where: Base-Base interactions energy: -291.471 where: short stacking energy: -132.208 Base-Backbone interact. energy: -0.195 local terms energy: -133.057635 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -346.046627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.046627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.046627 (E_RNA) where: Base-Base interactions energy: -240.018 where: short stacking energy: -97.913 Base-Backbone interact. energy: 0.259 local terms energy: -106.287405 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -301.311104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.311104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.311104 (E_RNA) where: Base-Base interactions energy: -182.755 where: short stacking energy: -92.757 Base-Backbone interact. energy: -1.249 local terms energy: -117.306584 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -271.476650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.476650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.476650 (E_RNA) where: Base-Base interactions energy: -179.532 where: short stacking energy: -80.039 Base-Backbone interact. energy: -1.646 local terms energy: -90.299000 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -9.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -194.543752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.543752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.543752 (E_RNA) where: Base-Base interactions energy: -105.850 where: short stacking energy: -55.573 Base-Backbone interact. energy: 0.281 local terms energy: -88.975080 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -2.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -124.856282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.856282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.856282 (E_RNA) where: Base-Base interactions energy: -37.113 where: short stacking energy: -37.991 Base-Backbone interact. energy: -0.407 local terms energy: -87.335978 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: 1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -472.735874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.735874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.735874 (E_RNA) where: Base-Base interactions energy: -325.903 where: short stacking energy: -141.277 Base-Backbone interact. energy: -0.069 local terms energy: -146.763293 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -456.497248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.497248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.497248 (E_RNA) where: Base-Base interactions energy: -315.077 where: short stacking energy: -135.267 Base-Backbone interact. energy: -0.239 local terms energy: -141.180619 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -40.613 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: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -424.362122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.362122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.362122 (E_RNA) where: Base-Base interactions energy: -291.498 where: short stacking energy: -128.813 Base-Backbone interact. energy: -0.532 local terms energy: -132.331900 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -415.679085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.679085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.679085 (E_RNA) where: Base-Base interactions energy: -280.621 where: short stacking energy: -118.795 Base-Backbone interact. energy: -0.199 local terms energy: -134.859257 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -36.309 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: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -426.469667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.469667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.469667 (E_RNA) where: Base-Base interactions energy: -282.346 where: short stacking energy: -133.685 Base-Backbone interact. energy: -0.011 local terms energy: -144.112672 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -20.469 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: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -358.223793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.223793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.223793 (E_RNA) where: Base-Base interactions energy: -253.023 where: short stacking energy: -96.519 Base-Backbone interact. energy: 0.646 local terms energy: -105.846530 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -313.203468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.203468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.203468 (E_RNA) where: Base-Base interactions energy: -194.916 where: short stacking energy: -85.226 Base-Backbone interact. energy: -0.558 local terms energy: -117.729468 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -251.629717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.629717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.629717 (E_RNA) where: Base-Base interactions energy: -148.071 where: short stacking energy: -74.026 Base-Backbone interact. energy: -0.839 local terms energy: -102.719502 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -12.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -210.680062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.680062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.680062 (E_RNA) where: Base-Base interactions energy: -119.249 where: short stacking energy: -64.802 Base-Backbone interact. energy: 0.408 local terms energy: -91.838818 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -5.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -133.950386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.950386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.950386 (E_RNA) where: Base-Base interactions energy: -67.399 where: short stacking energy: -52.547 Base-Backbone interact. energy: 1.957 local terms energy: -68.508850 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: 3.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -476.674477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.674477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.674477 (E_RNA) where: Base-Base interactions energy: -322.312 where: short stacking energy: -138.628 Base-Backbone interact. energy: -0.156 local terms energy: -154.207009 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -438.230304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.230304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.230304 (E_RNA) where: Base-Base interactions energy: -297.680 where: short stacking energy: -135.414 Base-Backbone interact. energy: -1.048 local terms energy: -139.502614 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -448.060187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.060187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.060187 (E_RNA) where: Base-Base interactions energy: -307.375 where: short stacking energy: -136.567 Base-Backbone interact. energy: -0.585 local terms energy: -140.100172 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -40.681 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: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -417.905511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.905511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.905511 (E_RNA) where: Base-Base interactions energy: -283.410 where: short stacking energy: -121.575 Base-Backbone interact. energy: -0.598 local terms energy: -133.897612 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -37.490 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: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -426.032133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.032133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.032133 (E_RNA) where: Base-Base interactions energy: -287.864 where: short stacking energy: -132.666 Base-Backbone interact. energy: 0.187 local terms energy: -138.355190 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -402.178069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.178069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.178069 (E_RNA) where: Base-Base interactions energy: -278.790 where: short stacking energy: -116.987 Base-Backbone interact. energy: 1.250 local terms energy: -124.637401 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -24.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -305.686476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.686476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.686476 (E_RNA) where: Base-Base interactions energy: -191.646 where: short stacking energy: -93.177 Base-Backbone interact. energy: 0.421 local terms energy: -114.461134 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -22.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -254.184179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.184179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.184179 (E_RNA) where: Base-Base interactions energy: -154.375 where: short stacking energy: -74.259 Base-Backbone interact. energy: -0.407 local terms energy: -99.402351 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -12.504 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: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -203.030111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.030111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.030111 (E_RNA) where: Base-Base interactions energy: -114.628 where: short stacking energy: -72.298 Base-Backbone interact. energy: -0.698 local terms energy: -87.703480 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -13.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -121.784292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.784292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.784292 (E_RNA) where: Base-Base interactions energy: -47.378 where: short stacking energy: -31.716 Base-Backbone interact. energy: -0.767 local terms energy: -73.639522 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: 5.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -466.133385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.133385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.133385 (E_RNA) where: Base-Base interactions energy: -312.994 where: short stacking energy: -145.329 Base-Backbone interact. energy: 0.296 local terms energy: -153.436277 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -444.480320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.480320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.480320 (E_RNA) where: Base-Base interactions energy: -298.923 where: short stacking energy: -123.411 Base-Backbone interact. energy: -0.781 local terms energy: -144.776763 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -34.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -451.114004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.114004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.114004 (E_RNA) where: Base-Base interactions energy: -310.308 where: short stacking energy: -147.627 Base-Backbone interact. energy: -0.307 local terms energy: -140.499079 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -13.213 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: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -415.866220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.866220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.866220 (E_RNA) where: Base-Base interactions energy: -276.088 where: short stacking energy: -129.490 Base-Backbone interact. energy: 0.203 local terms energy: -139.980861 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -426.353846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.353846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.353846 (E_RNA) where: Base-Base interactions energy: -313.384 where: short stacking energy: -122.955 Base-Backbone interact. energy: -0.414 local terms energy: -112.555533 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -32.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -419.335060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.335060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.335060 (E_RNA) where: Base-Base interactions energy: -278.988 where: short stacking energy: -130.980 Base-Backbone interact. energy: 0.673 local terms energy: -141.019403 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -22.828 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: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -292.354437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.354437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.354437 (E_RNA) where: Base-Base interactions energy: -190.001 where: short stacking energy: -89.695 Base-Backbone interact. energy: -0.187 local terms energy: -102.166705 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -219.565294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.565294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.565294 (E_RNA) where: Base-Base interactions energy: -118.813 where: short stacking energy: -69.047 Base-Backbone interact. energy: -0.538 local terms energy: -100.214068 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -6.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -142.191566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.191566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.191566 (E_RNA) where: Base-Base interactions energy: -54.603 where: short stacking energy: -40.561 Base-Backbone interact. energy: -0.576 local terms energy: -87.012575 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: 3.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -189.549919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.549919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.549919 (E_RNA) where: Base-Base interactions energy: -99.323 where: short stacking energy: -43.405 Base-Backbone interact. energy: 0.728 local terms energy: -90.954215 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -7.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -454.843556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.843556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.843556 (E_RNA) where: Base-Base interactions energy: -312.797 where: short stacking energy: -147.776 Base-Backbone interact. energy: -0.122 local terms energy: -141.924217 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -446.143589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.143589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.143589 (E_RNA) where: Base-Base interactions energy: -303.706 where: short stacking energy: -140.376 Base-Backbone interact. energy: -0.136 local terms energy: -142.301468 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -39.938 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: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -436.870665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.870665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.870665 (E_RNA) where: Base-Base interactions energy: -300.249 where: short stacking energy: -138.201 Base-Backbone interact. energy: -0.560 local terms energy: -136.061900 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -453.498899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.498899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.498899 (E_RNA) where: Base-Base interactions energy: -320.461 where: short stacking energy: -130.146 Base-Backbone interact. energy: 0.359 local terms energy: -133.397126 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -19.169 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: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -410.559099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.559099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.559099 (E_RNA) where: Base-Base interactions energy: -273.664 where: short stacking energy: -119.265 Base-Backbone interact. energy: -0.027 local terms energy: -136.867782 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -403.112340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.112340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.112340 (E_RNA) where: Base-Base interactions energy: -265.851 where: short stacking energy: -118.205 Base-Backbone interact. energy: 0.260 local terms energy: -137.521565 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -324.727471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.727471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.727471 (E_RNA) where: Base-Base interactions energy: -207.099 where: short stacking energy: -109.579 Base-Backbone interact. energy: -0.551 local terms energy: -117.077585 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -24.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -142.197275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.197275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.197275 (E_RNA) where: Base-Base interactions energy: -60.506 where: short stacking energy: -55.391 Base-Backbone interact. energy: 0.523 local terms energy: -82.214152 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -5.318 tors. eta vs tors. theta energy: -7.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -200.077307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.077307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.077307 (E_RNA) where: Base-Base interactions energy: -117.203 where: short stacking energy: -63.657 Base-Backbone interact. energy: 1.925 local terms energy: -84.799732 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -5.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -119.025873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.025873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.025873 (E_RNA) where: Base-Base interactions energy: -39.244 where: short stacking energy: -38.504 Base-Backbone interact. energy: -2.146 local terms energy: -77.635949 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -459.115909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.115909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.115909 (E_RNA) where: Base-Base interactions energy: -309.044 where: short stacking energy: -146.750 Base-Backbone interact. energy: -0.106 local terms energy: -149.966120 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -457.689934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.689934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.689934 (E_RNA) where: Base-Base interactions energy: -313.029 where: short stacking energy: -136.081 Base-Backbone interact. energy: -0.221 local terms energy: -144.440120 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -39.753 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: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -445.580595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.580595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.580595 (E_RNA) where: Base-Base interactions energy: -318.705 where: short stacking energy: -130.098 Base-Backbone interact. energy: 0.331 local terms energy: -127.206395 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -426.577106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.577106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.577106 (E_RNA) where: Base-Base interactions energy: -277.201 where: short stacking energy: -127.046 Base-Backbone interact. energy: -0.845 local terms energy: -148.531531 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -394.091118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.091118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.091118 (E_RNA) where: Base-Base interactions energy: -274.096 where: short stacking energy: -123.094 Base-Backbone interact. energy: 2.376 local terms energy: -122.370726 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -31.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -417.096521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.096521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.096521 (E_RNA) where: Base-Base interactions energy: -274.961 where: short stacking energy: -123.961 Base-Backbone interact. energy: 0.102 local terms energy: -142.237529 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -300.424805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.424805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.424805 (E_RNA) where: Base-Base interactions energy: -189.595 where: short stacking energy: -77.967 Base-Backbone interact. energy: -0.538 local terms energy: -110.291756 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -152.438402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.438402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.438402 (E_RNA) where: Base-Base interactions energy: -63.638 where: short stacking energy: -46.007 Base-Backbone interact. energy: 0.136 local terms energy: -88.936031 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -2.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -230.213704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.213704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.213704 (E_RNA) where: Base-Base interactions energy: -133.499 where: short stacking energy: -77.865 Base-Backbone interact. energy: -0.225 local terms energy: -96.489229 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -12.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -134.218221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.218221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.218221 (E_RNA) where: Base-Base interactions energy: -55.423 where: short stacking energy: -47.815 Base-Backbone interact. energy: -0.432 local terms energy: -78.363127 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -5.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -457.536766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.536766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.536766 (E_RNA) where: Base-Base interactions energy: -302.713 where: short stacking energy: -149.053 Base-Backbone interact. energy: -0.029 local terms energy: -154.794804 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -467.315330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.315330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.315330 (E_RNA) where: Base-Base interactions energy: -336.720 where: short stacking energy: -138.564 Base-Backbone interact. energy: -0.496 local terms energy: -130.099173 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -35.067 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: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -451.396274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.396274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.396274 (E_RNA) where: Base-Base interactions energy: -301.321 where: short stacking energy: -143.796 Base-Backbone interact. energy: -0.470 local terms energy: -149.605590 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -450.060875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.060875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.060875 (E_RNA) where: Base-Base interactions energy: -299.027 where: short stacking energy: -140.128 Base-Backbone interact. energy: -0.132 local terms energy: -150.902777 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -47.938 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: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -378.496282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.496282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.496282 (E_RNA) where: Base-Base interactions energy: -267.401 where: short stacking energy: -116.202 Base-Backbone interact. energy: 4.147 local terms energy: -115.242312 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -434.476397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.476397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.476397 (E_RNA) where: Base-Base interactions energy: -288.125 where: short stacking energy: -135.445 Base-Backbone interact. energy: -0.006 local terms energy: -146.345499 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -48.030 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: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -310.495785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.495785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.495785 (E_RNA) where: Base-Base interactions energy: -193.993 where: short stacking energy: -95.260 Base-Backbone interact. energy: -0.785 local terms energy: -115.718173 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -242.491998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.491998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.491998 (E_RNA) where: Base-Base interactions energy: -149.160 where: short stacking energy: -87.687 Base-Backbone interact. energy: -0.366 local terms energy: -92.965907 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -19.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -156.742999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.742999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.742999 (E_RNA) where: Base-Base interactions energy: -68.296 where: short stacking energy: -55.749 Base-Backbone interact. energy: 0.702 local terms energy: -89.148877 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -128.834792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.834792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.834792 (E_RNA) where: Base-Base interactions energy: -48.179 where: short stacking energy: -38.204 Base-Backbone interact. energy: -0.372 local terms energy: -80.283924 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: 5.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -470.365746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.365746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.365746 (E_RNA) where: Base-Base interactions energy: -323.743 where: short stacking energy: -130.846 Base-Backbone interact. energy: -0.560 local terms energy: -146.062983 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -459.165814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.165814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.165814 (E_RNA) where: Base-Base interactions energy: -318.890 where: short stacking energy: -144.106 Base-Backbone interact. energy: -1.648 local terms energy: -138.627825 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -453.770114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.770114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.770114 (E_RNA) where: Base-Base interactions energy: -325.577 where: short stacking energy: -146.619 Base-Backbone interact. energy: -0.275 local terms energy: -127.918806 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -444.575106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.575106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.575106 (E_RNA) where: Base-Base interactions energy: -310.304 where: short stacking energy: -143.419 Base-Backbone interact. energy: -0.362 local terms energy: -133.909770 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -433.532880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.532880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.532880 (E_RNA) where: Base-Base interactions energy: -293.725 where: short stacking energy: -140.437 Base-Backbone interact. energy: -0.005 local terms energy: -139.802518 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -379.861620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.861620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.861620 (E_RNA) where: Base-Base interactions energy: -252.405 where: short stacking energy: -117.003 Base-Backbone interact. energy: -0.403 local terms energy: -127.054542 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -27.540 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: 480 Temperature: 1.200000 Total energy: -301.817942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.817942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.817942 (E_RNA) where: Base-Base interactions energy: -180.335 where: short stacking energy: -82.759 Base-Backbone interact. energy: 0.237 local terms energy: -121.720073 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -21.937 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: 480 Temperature: 1.250000 Total energy: -236.628161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.628161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.628161 (E_RNA) where: Base-Base interactions energy: -142.193 where: short stacking energy: -77.885 Base-Backbone interact. energy: -0.417 local terms energy: -94.018371 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -13.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -136.401456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.401456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.401456 (E_RNA) where: Base-Base interactions energy: -54.824 where: short stacking energy: -50.899 Base-Backbone interact. energy: -0.441 local terms energy: -81.135985 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: 2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -157.868321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.868321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.868321 (E_RNA) where: Base-Base interactions energy: -68.752 where: short stacking energy: -56.540 Base-Backbone interact. energy: -0.210 local terms energy: -88.906389 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -9.276 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: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -474.286858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.286858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.286858 (E_RNA) where: Base-Base interactions energy: -327.456 where: short stacking energy: -136.980 Base-Backbone interact. energy: -0.156 local terms energy: -146.674501 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -460.633745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.633745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.633745 (E_RNA) where: Base-Base interactions energy: -325.273 where: short stacking energy: -139.400 Base-Backbone interact. energy: -0.265 local terms energy: -135.095534 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -446.042042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.042042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.042042 (E_RNA) where: Base-Base interactions energy: -300.962 where: short stacking energy: -136.523 Base-Backbone interact. energy: -0.111 local terms energy: -144.969156 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -426.965006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.965006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.965006 (E_RNA) where: Base-Base interactions energy: -296.004 where: short stacking energy: -134.059 Base-Backbone interact. energy: -0.085 local terms energy: -130.876436 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -39.143 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: 481 Temperature: 1.100000 Total energy: -417.720089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.720089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.720089 (E_RNA) where: Base-Base interactions energy: -283.021 where: short stacking energy: -135.648 Base-Backbone interact. energy: -0.097 local terms energy: -134.602641 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -39.851 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: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -325.951736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.951736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.951736 (E_RNA) where: Base-Base interactions energy: -210.420 where: short stacking energy: -105.488 Base-Backbone interact. energy: 0.421 local terms energy: -115.952669 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -26.612 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: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -368.055704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.055704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.055704 (E_RNA) where: Base-Base interactions energy: -259.150 where: short stacking energy: -109.716 Base-Backbone interact. energy: -1.553 local terms energy: -107.352921 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -254.709432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.709432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.709432 (E_RNA) where: Base-Base interactions energy: -157.818 where: short stacking energy: -71.838 Base-Backbone interact. energy: 3.764 local terms energy: -100.655437 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -11.971 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: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -146.714084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.714084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.714084 (E_RNA) where: Base-Base interactions energy: -63.780 where: short stacking energy: -57.523 Base-Backbone interact. energy: -0.089 local terms energy: -82.845298 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -4.809 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: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -129.581987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.581987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.581987 (E_RNA) where: Base-Base interactions energy: -56.084 where: short stacking energy: -35.543 Base-Backbone interact. energy: -0.322 local terms energy: -73.175908 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: 4.471 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: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -466.062932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.062932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.062932 (E_RNA) where: Base-Base interactions energy: -325.076 where: short stacking energy: -132.672 Base-Backbone interact. energy: 0.170 local terms energy: -141.156313 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -34.419 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: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -464.011825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.011825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.011825 (E_RNA) where: Base-Base interactions energy: -315.001 where: short stacking energy: -140.270 Base-Backbone interact. energy: -3.177 local terms energy: -145.833102 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -437.664732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.664732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.664732 (E_RNA) where: Base-Base interactions energy: -295.832 where: short stacking energy: -131.275 Base-Backbone interact. energy: -0.326 local terms energy: -141.506533 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -39.654 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: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -428.350786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.350786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.350786 (E_RNA) where: Base-Base interactions energy: -294.098 where: short stacking energy: -141.334 Base-Backbone interact. energy: -0.133 local terms energy: -134.119128 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -434.574530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.574530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.574530 (E_RNA) where: Base-Base interactions energy: -292.626 where: short stacking energy: -128.163 Base-Backbone interact. energy: -0.150 local terms energy: -141.798392 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -316.040282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.040282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.040282 (E_RNA) where: Base-Base interactions energy: -207.240 where: short stacking energy: -100.923 Base-Backbone interact. energy: 0.535 local terms energy: -109.335086 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -21.056 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: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -381.999245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.999245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.999245 (E_RNA) where: Base-Base interactions energy: -265.183 where: short stacking energy: -125.741 Base-Backbone interact. energy: 0.265 local terms energy: -117.080883 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -28.912 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: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -255.975037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.975037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.975037 (E_RNA) where: Base-Base interactions energy: -147.759 where: short stacking energy: -76.985 Base-Backbone interact. energy: -0.440 local terms energy: -107.775895 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -21.520 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: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -138.094644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.094644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.094644 (E_RNA) where: Base-Base interactions energy: -42.009 where: short stacking energy: -37.079 Base-Backbone interact. energy: -0.746 local terms energy: -95.339632 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -131.705710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.705710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.705710 (E_RNA) where: Base-Base interactions energy: -63.907 where: short stacking energy: -27.280 Base-Backbone interact. energy: -1.128 local terms energy: -66.671093 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -10.733 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: 12.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -471.903679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.903679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.903679 (E_RNA) where: Base-Base interactions energy: -335.690 where: short stacking energy: -135.107 Base-Backbone interact. energy: -0.358 local terms energy: -135.854854 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -33.437 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: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -451.943273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.943273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.943273 (E_RNA) where: Base-Base interactions energy: -296.176 where: short stacking energy: -138.507 Base-Backbone interact. energy: 0.120 local terms energy: -155.887881 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -44.028 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: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -458.965766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.965766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.965766 (E_RNA) where: Base-Base interactions energy: -321.550 where: short stacking energy: -141.495 Base-Backbone interact. energy: -0.456 local terms energy: -136.959111 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -19.447 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: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -424.488999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.488999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.488999 (E_RNA) where: Base-Base interactions energy: -289.319 where: short stacking energy: -132.021 Base-Backbone interact. energy: -0.123 local terms energy: -135.047576 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -43.280 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: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -415.453658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.453658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.453658 (E_RNA) where: Base-Base interactions energy: -282.497 where: short stacking energy: -124.462 Base-Backbone interact. energy: -0.207 local terms energy: -132.749062 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -321.165866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.165866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.165866 (E_RNA) where: Base-Base interactions energy: -206.511 where: short stacking energy: -96.039 Base-Backbone interact. energy: 0.652 local terms energy: -115.307747 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -25.465 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: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -382.182057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.182057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.182057 (E_RNA) where: Base-Base interactions energy: -262.981 where: short stacking energy: -118.459 Base-Backbone interact. energy: -0.386 local terms energy: -118.815839 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -258.947431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.947431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.947431 (E_RNA) where: Base-Base interactions energy: -147.713 where: short stacking energy: -82.256 Base-Backbone interact. energy: -0.774 local terms energy: -110.460411 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -23.396 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: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -165.267501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.267501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.267501 (E_RNA) where: Base-Base interactions energy: -96.130 where: short stacking energy: -38.087 Base-Backbone interact. energy: -0.728 local terms energy: -68.409607 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: 6.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -134.127610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.127610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.127610 (E_RNA) where: Base-Base interactions energy: -52.841 where: short stacking energy: -53.341 Base-Backbone interact. energy: -0.604 local terms energy: -80.682781 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -476.922652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.922652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.922652 (E_RNA) where: Base-Base interactions energy: -334.512 where: short stacking energy: -136.091 Base-Backbone interact. energy: -1.045 local terms energy: -141.364957 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -31.521 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: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -457.964151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.964151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.964151 (E_RNA) where: Base-Base interactions energy: -311.571 where: short stacking energy: -144.739 Base-Backbone interact. energy: -1.347 local terms energy: -145.046454 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -446.895902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.895902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.895902 (E_RNA) where: Base-Base interactions energy: -308.317 where: short stacking energy: -136.197 Base-Backbone interact. energy: -0.109 local terms energy: -138.469833 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -436.389830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.389830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.389830 (E_RNA) where: Base-Base interactions energy: -306.332 where: short stacking energy: -132.645 Base-Backbone interact. energy: -0.610 local terms energy: -129.448023 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -431.309460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.309460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.309460 (E_RNA) where: Base-Base interactions energy: -291.773 where: short stacking energy: -130.423 Base-Backbone interact. energy: -0.246 local terms energy: -139.290276 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -304.181954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.181954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.181954 (E_RNA) where: Base-Base interactions energy: -178.284 where: short stacking energy: -74.721 Base-Backbone interact. energy: -0.480 local terms energy: -125.417655 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -21.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -366.941158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.941158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.941158 (E_RNA) where: Base-Base interactions energy: -249.927 where: short stacking energy: -114.248 Base-Backbone interact. energy: 0.053 local terms energy: -117.066569 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -255.379903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.379903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.379903 (E_RNA) where: Base-Base interactions energy: -147.261 where: short stacking energy: -84.966 Base-Backbone interact. energy: -1.090 local terms energy: -107.028457 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -149.717289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.717289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.717289 (E_RNA) where: Base-Base interactions energy: -58.690 where: short stacking energy: -42.290 Base-Backbone interact. energy: -3.128 local terms energy: -87.899605 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -18.064 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: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -134.110192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.110192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.110192 (E_RNA) where: Base-Base interactions energy: -61.691 where: short stacking energy: -27.113 Base-Backbone interact. energy: -0.474 local terms energy: -71.945420 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: 4.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -463.918180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.918180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.918180 (E_RNA) where: Base-Base interactions energy: -321.700 where: short stacking energy: -136.386 Base-Backbone interact. energy: 0.173 local terms energy: -142.390629 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -460.823710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.823710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.823710 (E_RNA) where: Base-Base interactions energy: -312.735 where: short stacking energy: -139.366 Base-Backbone interact. energy: -0.437 local terms energy: -147.652297 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -445.820604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.820604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.820604 (E_RNA) where: Base-Base interactions energy: -295.434 where: short stacking energy: -149.047 Base-Backbone interact. energy: 0.788 local terms energy: -151.174827 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -433.687383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.687383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.687383 (E_RNA) where: Base-Base interactions energy: -288.776 where: short stacking energy: -131.790 Base-Backbone interact. energy: -0.002 local terms energy: -144.909606 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -413.003171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.003171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.003171 (E_RNA) where: Base-Base interactions energy: -273.568 where: short stacking energy: -118.718 Base-Backbone interact. energy: 0.069 local terms energy: -139.503448 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -374.955660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.955660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.955660 (E_RNA) where: Base-Base interactions energy: -259.219 where: short stacking energy: -116.684 Base-Backbone interact. energy: -0.041 local terms energy: -115.696285 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -290.223609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.223609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.223609 (E_RNA) where: Base-Base interactions energy: -173.839 where: short stacking energy: -79.165 Base-Backbone interact. energy: -1.740 local terms energy: -114.644655 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -23.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -249.238385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.238385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.238385 (E_RNA) where: Base-Base interactions energy: -141.530 where: short stacking energy: -86.613 Base-Backbone interact. energy: -0.297 local terms energy: -107.412319 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -25.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -134.803391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.803391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.803391 (E_RNA) where: Base-Base interactions energy: -56.652 where: short stacking energy: -28.302 Base-Backbone interact. energy: -0.651 local terms energy: -77.500171 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: 6.116 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: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -127.303984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.303984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.303984 (E_RNA) where: Base-Base interactions energy: -51.841 where: short stacking energy: -37.947 Base-Backbone interact. energy: 0.094 local terms energy: -75.557020 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: 2.985 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: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -478.783030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.783030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.783030 (E_RNA) where: Base-Base interactions energy: -324.201 where: short stacking energy: -147.699 Base-Backbone interact. energy: -0.138 local terms energy: -154.444963 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -43.990 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: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -459.634030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.634030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.634030 (E_RNA) where: Base-Base interactions energy: -322.287 where: short stacking energy: -134.955 Base-Backbone interact. energy: -0.441 local terms energy: -136.905656 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -15.731 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: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -446.420554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.420554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.420554 (E_RNA) where: Base-Base interactions energy: -301.881 where: short stacking energy: -135.645 Base-Backbone interact. energy: -0.005 local terms energy: -144.534490 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -432.478177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.478177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.478177 (E_RNA) where: Base-Base interactions energy: -293.507 where: short stacking energy: -140.861 Base-Backbone interact. energy: -0.093 local terms energy: -138.878618 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -413.696679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.696679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.696679 (E_RNA) where: Base-Base interactions energy: -276.723 where: short stacking energy: -131.882 Base-Backbone interact. energy: -1.140 local terms energy: -135.834012 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -39.191 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: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -414.412896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.412896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.412896 (E_RNA) where: Base-Base interactions energy: -278.158 where: short stacking energy: -123.388 Base-Backbone interact. energy: -0.004 local terms energy: -136.251010 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -257.516747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.516747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.516747 (E_RNA) where: Base-Base interactions energy: -149.163 where: short stacking energy: -80.301 Base-Backbone interact. energy: -0.241 local terms energy: -108.113151 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -217.790826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.790826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.790826 (E_RNA) where: Base-Base interactions energy: -124.380 where: short stacking energy: -70.769 Base-Backbone interact. energy: 0.736 local terms energy: -94.146498 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -14.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -133.864239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.864239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.864239 (E_RNA) where: Base-Base interactions energy: -52.497 where: short stacking energy: -46.415 Base-Backbone interact. energy: -0.421 local terms energy: -80.946633 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -3.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -199.668040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.668040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.668040 (E_RNA) where: Base-Base interactions energy: -93.166 where: short stacking energy: -63.966 Base-Backbone interact. energy: -0.573 local terms energy: -105.929416 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -13.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -482.996127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.996127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.996127 (E_RNA) where: Base-Base interactions energy: -329.813 where: short stacking energy: -141.787 Base-Backbone interact. energy: -0.327 local terms energy: -152.855962 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -450.049730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.049730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.049730 (E_RNA) where: Base-Base interactions energy: -303.493 where: short stacking energy: -145.503 Base-Backbone interact. energy: -0.007 local terms energy: -146.548780 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -44.397 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: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -456.052531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.052531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.052531 (E_RNA) where: Base-Base interactions energy: -321.868 where: short stacking energy: -137.144 Base-Backbone interact. energy: -0.740 local terms energy: -133.444559 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -33.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -413.857174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.857174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.857174 (E_RNA) where: Base-Base interactions energy: -270.889 where: short stacking energy: -122.066 Base-Backbone interact. energy: -0.491 local terms energy: -142.477497 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -424.581486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.581486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.581486 (E_RNA) where: Base-Base interactions energy: -282.487 where: short stacking energy: -133.391 Base-Backbone interact. energy: 0.294 local terms energy: -142.388577 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -383.389318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.389318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.389318 (E_RNA) where: Base-Base interactions energy: -258.487 where: short stacking energy: -110.183 Base-Backbone interact. energy: -0.616 local terms energy: -124.287118 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -29.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -264.191384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.191384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.191384 (E_RNA) where: Base-Base interactions energy: -155.926 where: short stacking energy: -82.024 Base-Backbone interact. energy: 0.421 local terms energy: -108.686640 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -14.979 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: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -235.122839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.122839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.122839 (E_RNA) where: Base-Base interactions energy: -138.670 where: short stacking energy: -85.823 Base-Backbone interact. energy: -0.604 local terms energy: -95.848863 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -13.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -177.127328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.127328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.127328 (E_RNA) where: Base-Base interactions energy: -83.782 where: short stacking energy: -50.203 Base-Backbone interact. energy: -0.329 local terms energy: -93.016199 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -7.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -127.272799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.272799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.272799 (E_RNA) where: Base-Base interactions energy: -49.525 where: short stacking energy: -40.804 Base-Backbone interact. energy: -0.776 local terms energy: -76.971839 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -0.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -460.573445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.573445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.573445 (E_RNA) where: Base-Base interactions energy: -315.212 where: short stacking energy: -147.254 Base-Backbone interact. energy: -0.013 local terms energy: -145.348723 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -465.409014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.409014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.409014 (E_RNA) where: Base-Base interactions energy: -319.671 where: short stacking energy: -140.343 Base-Backbone interact. energy: -0.336 local terms energy: -145.401846 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -465.128173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.128173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.128173 (E_RNA) where: Base-Base interactions energy: -322.150 where: short stacking energy: -135.851 Base-Backbone interact. energy: 1.507 local terms energy: -144.484668 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -417.599713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.599713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.599713 (E_RNA) where: Base-Base interactions energy: -272.961 where: short stacking energy: -122.523 Base-Backbone interact. energy: -0.607 local terms energy: -144.031701 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -37.423 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: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -402.976513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.976513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.976513 (E_RNA) where: Base-Base interactions energy: -275.918 where: short stacking energy: -114.571 Base-Backbone interact. energy: 0.732 local terms energy: -127.790701 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -27.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -409.619796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.619796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.619796 (E_RNA) where: Base-Base interactions energy: -276.190 where: short stacking energy: -125.507 Base-Backbone interact. energy: -1.080 local terms energy: -132.350525 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -13.711 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: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -263.223013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.223013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.223013 (E_RNA) where: Base-Base interactions energy: -159.543 where: short stacking energy: -85.266 Base-Backbone interact. energy: -0.275 local terms energy: -103.405158 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -13.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -222.548763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.548763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.548763 (E_RNA) where: Base-Base interactions energy: -117.721 where: short stacking energy: -74.363 Base-Backbone interact. energy: -0.621 local terms energy: -104.206884 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -12.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -138.249519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.249519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.249519 (E_RNA) where: Base-Base interactions energy: -58.866 where: short stacking energy: -45.436 Base-Backbone interact. energy: -0.372 local terms energy: -79.011859 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: 0.674 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: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -128.267790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.267790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.267790 (E_RNA) where: Base-Base interactions energy: -49.025 where: short stacking energy: -49.025 Base-Backbone interact. energy: -1.076 local terms energy: -78.166590 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -3.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -458.493995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.493995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.493995 (E_RNA) where: Base-Base interactions energy: -314.161 where: short stacking energy: -144.885 Base-Backbone interact. energy: -0.003 local terms energy: -144.329731 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -469.734332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.734332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.734332 (E_RNA) where: Base-Base interactions energy: -324.093 where: short stacking energy: -136.177 Base-Backbone interact. energy: -0.346 local terms energy: -145.295029 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -21.338 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: 3, replica: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -443.078124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.078124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.078124 (E_RNA) where: Base-Base interactions energy: -311.838 where: short stacking energy: -127.624 Base-Backbone interact. energy: -0.398 local terms energy: -130.842719 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -421.604580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.604580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.604580 (E_RNA) where: Base-Base interactions energy: -274.440 where: short stacking energy: -134.944 Base-Backbone interact. energy: -0.107 local terms energy: -147.057307 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -424.337781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.337781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.337781 (E_RNA) where: Base-Base interactions energy: -294.676 where: short stacking energy: -129.866 Base-Backbone interact. energy: -0.018 local terms energy: -129.643528 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -32.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -411.353581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.353581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.353581 (E_RNA) where: Base-Base interactions energy: -277.346 where: short stacking energy: -126.221 Base-Backbone interact. energy: 0.265 local terms energy: -134.272277 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -37.546 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: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -238.389231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.389231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.389231 (E_RNA) where: Base-Base interactions energy: -132.067 where: short stacking energy: -70.107 Base-Backbone interact. energy: -0.190 local terms energy: -106.132083 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -143.920493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.920493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.920493 (E_RNA) where: Base-Base interactions energy: -75.679 where: short stacking energy: -41.487 Base-Backbone interact. energy: 0.343 local terms energy: -68.584112 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: 0.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -214.297781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.297781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.297781 (E_RNA) where: Base-Base interactions energy: -132.002 where: short stacking energy: -71.935 Base-Backbone interact. energy: -0.041 local terms energy: -82.254777 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -4.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -134.162742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.162742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.162742 (E_RNA) where: Base-Base interactions energy: -59.781 where: short stacking energy: -40.925 Base-Backbone interact. energy: -0.483 local terms energy: -73.899050 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: 2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -472.694353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.694353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.694353 (E_RNA) where: Base-Base interactions energy: -323.810 where: short stacking energy: -151.332 Base-Backbone interact. energy: -1.055 local terms energy: -147.828580 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -38.714 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: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -455.611451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.611451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.611451 (E_RNA) where: Base-Base interactions energy: -301.996 where: short stacking energy: -138.817 Base-Backbone interact. energy: -0.005 local terms energy: -153.610316 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -461.989680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.989680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.989680 (E_RNA) where: Base-Base interactions energy: -324.301 where: short stacking energy: -133.341 Base-Backbone interact. energy: 1.168 local terms energy: -138.856305 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -406.392229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.392229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.392229 (E_RNA) where: Base-Base interactions energy: -275.773 where: short stacking energy: -124.097 Base-Backbone interact. energy: -0.196 local terms energy: -130.423147 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -36.067 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: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -427.076320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.076320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.076320 (E_RNA) where: Base-Base interactions energy: -290.181 where: short stacking energy: -138.265 Base-Backbone interact. energy: -0.109 local terms energy: -136.787019 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -45.157 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: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -375.395912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.395912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.395912 (E_RNA) where: Base-Base interactions energy: -254.623 where: short stacking energy: -106.673 Base-Backbone interact. energy: -0.213 local terms energy: -120.559907 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -29.245 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: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -238.644911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.644911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.644911 (E_RNA) where: Base-Base interactions energy: -138.773 where: short stacking energy: -82.214 Base-Backbone interact. energy: 1.373 local terms energy: -101.244869 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -21.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -144.745006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.745006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.745006 (E_RNA) where: Base-Base interactions energy: -55.227 where: short stacking energy: -46.033 Base-Backbone interact. energy: -0.989 local terms energy: -88.529480 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -0.418 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: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -162.999144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.999144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.999144 (E_RNA) where: Base-Base interactions energy: -69.212 where: short stacking energy: -31.541 Base-Backbone interact. energy: -1.100 local terms energy: -92.687092 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -217.571796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.571796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.571796 (E_RNA) where: Base-Base interactions energy: -110.396 where: short stacking energy: -56.936 Base-Backbone interact. energy: -0.158 local terms energy: -107.017898 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -14.795 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: 491 Temperature: 0.900000 Total energy: -479.791431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.791431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.791431 (E_RNA) where: Base-Base interactions energy: -326.663 where: short stacking energy: -148.073 Base-Backbone interact. energy: 0.301 local terms energy: -153.429147 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -463.828871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.828871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.828871 (E_RNA) where: Base-Base interactions energy: -323.435 where: short stacking energy: -127.348 Base-Backbone interact. energy: 5.138 local terms energy: -145.531106 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -440.725651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.725651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.725651 (E_RNA) where: Base-Base interactions energy: -296.684 where: short stacking energy: -138.352 Base-Backbone interact. energy: -0.662 local terms energy: -143.379320 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -425.416620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.416620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.416620 (E_RNA) where: Base-Base interactions energy: -293.140 where: short stacking energy: -134.167 Base-Backbone interact. energy: -0.391 local terms energy: -131.885209 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -413.142805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.142805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.142805 (E_RNA) where: Base-Base interactions energy: -290.315 where: short stacking energy: -127.062 Base-Backbone interact. energy: -0.431 local terms energy: -122.396885 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -387.021707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.021707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.021707 (E_RNA) where: Base-Base interactions energy: -270.477 where: short stacking energy: -119.012 Base-Backbone interact. energy: 0.625 local terms energy: -117.169000 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -29.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -236.736360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.736360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.736360 (E_RNA) where: Base-Base interactions energy: -139.845 where: short stacking energy: -78.439 Base-Backbone interact. energy: -1.210 local terms energy: -95.680891 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -6.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -197.804382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.804382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.804382 (E_RNA) where: Base-Base interactions energy: -102.602 where: short stacking energy: -63.251 Base-Backbone interact. energy: -1.056 local terms energy: -94.146626 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -5.347 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: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -152.951327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.951327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.951327 (E_RNA) where: Base-Base interactions energy: -59.052 where: short stacking energy: -49.089 Base-Backbone interact. energy: -0.345 local terms energy: -93.554672 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -2.414 tors. eta vs tors. theta energy: -11.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -211.550679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.550679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.550679 (E_RNA) where: Base-Base interactions energy: -124.245 where: short stacking energy: -68.011 Base-Backbone interact. energy: -0.516 local terms energy: -86.789918 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -4.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -473.085683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.085683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.085683 (E_RNA) where: Base-Base interactions energy: -325.366 where: short stacking energy: -143.917 Base-Backbone interact. energy: -0.402 local terms energy: -147.317526 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -476.461543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.461543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.461543 (E_RNA) where: Base-Base interactions energy: -349.147 where: short stacking energy: -129.168 Base-Backbone interact. energy: 7.571 local terms energy: -134.885622 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -29.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -443.730332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.730332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.730332 (E_RNA) where: Base-Base interactions energy: -300.182 where: short stacking energy: -144.395 Base-Backbone interact. energy: 1.411 local terms energy: -144.959119 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -41.023 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: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -426.121850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.121850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.121850 (E_RNA) where: Base-Base interactions energy: -290.753 where: short stacking energy: -122.584 Base-Backbone interact. energy: -1.272 local terms energy: -134.096514 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -420.655187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.655187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.655187 (E_RNA) where: Base-Base interactions energy: -284.659 where: short stacking energy: -127.201 Base-Backbone interact. energy: -0.134 local terms energy: -135.862054 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -387.794958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.794958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.794958 (E_RNA) where: Base-Base interactions energy: -266.029 where: short stacking energy: -117.920 Base-Backbone interact. energy: -1.681 local terms energy: -120.084383 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -33.345 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: 492 Temperature: 1.200000 Total energy: -282.429221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.429221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.429221 (E_RNA) where: Base-Base interactions energy: -177.772 where: short stacking energy: -76.838 Base-Backbone interact. energy: -0.437 local terms energy: -104.220814 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -15.554 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: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -181.695381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.695381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.695381 (E_RNA) where: Base-Base interactions energy: -94.344 where: short stacking energy: -59.678 Base-Backbone interact. energy: 2.263 local terms energy: -89.615110 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -2.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -216.312527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.312527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.312527 (E_RNA) where: Base-Base interactions energy: -114.240 where: short stacking energy: -58.471 Base-Backbone interact. energy: -0.146 local terms energy: -101.927003 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -17.656 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: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -144.340596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.340596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.340596 (E_RNA) where: Base-Base interactions energy: -61.902 where: short stacking energy: -45.211 Base-Backbone interact. energy: -0.615 local terms energy: -81.823276 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -472.772036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.772036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.772036 (E_RNA) where: Base-Base interactions energy: -324.636 where: short stacking energy: -146.321 Base-Backbone interact. energy: -0.356 local terms energy: -147.780100 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -439.229251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.229251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.229251 (E_RNA) where: Base-Base interactions energy: -300.749 where: short stacking energy: -141.474 Base-Backbone interact. energy: -0.243 local terms energy: -138.237610 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -454.318486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.318486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.318486 (E_RNA) where: Base-Base interactions energy: -322.518 where: short stacking energy: -134.480 Base-Backbone interact. energy: 1.318 local terms energy: -133.118136 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -418.621051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.621051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.621051 (E_RNA) where: Base-Base interactions energy: -280.656 where: short stacking energy: -123.575 Base-Backbone interact. energy: 0.995 local terms energy: -138.959775 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -427.300982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.300982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.300982 (E_RNA) where: Base-Base interactions energy: -283.116 where: short stacking energy: -128.214 Base-Backbone interact. energy: 0.194 local terms energy: -144.378892 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -367.241867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.241867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.241867 (E_RNA) where: Base-Base interactions energy: -249.334 where: short stacking energy: -106.769 Base-Backbone interact. energy: -0.073 local terms energy: -117.834389 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -295.325041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.325041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.325041 (E_RNA) where: Base-Base interactions energy: -180.862 where: short stacking energy: -90.532 Base-Backbone interact. energy: -0.762 local terms energy: -113.701407 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -18.083 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: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -221.069397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.069397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.069397 (E_RNA) where: Base-Base interactions energy: -130.633 where: short stacking energy: -74.894 Base-Backbone interact. energy: -0.152 local terms energy: -90.284366 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -15.699 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: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -170.798849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.798849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.798849 (E_RNA) where: Base-Base interactions energy: -84.091 where: short stacking energy: -49.176 Base-Backbone interact. energy: -0.924 local terms energy: -85.783368 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: 1.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -122.907236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.907236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.907236 (E_RNA) where: Base-Base interactions energy: -40.089 where: short stacking energy: -31.073 Base-Backbone interact. energy: 1.261 local terms energy: -84.079625 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -14.206 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: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -450.112695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.112695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.112695 (E_RNA) where: Base-Base interactions energy: -307.291 where: short stacking energy: -146.913 Base-Backbone interact. energy: -0.035 local terms energy: -142.786466 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -471.367650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.367650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.367650 (E_RNA) where: Base-Base interactions energy: -316.762 where: short stacking energy: -137.663 Base-Backbone interact. energy: 0.869 local terms energy: -155.475199 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -22.043 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: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -436.015666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.015666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.015666 (E_RNA) where: Base-Base interactions energy: -281.073 where: short stacking energy: -129.911 Base-Backbone interact. energy: -0.223 local terms energy: -154.719575 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -432.361881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.361881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.361881 (E_RNA) where: Base-Base interactions energy: -302.297 where: short stacking energy: -116.357 Base-Backbone interact. energy: -1.314 local terms energy: -128.750584 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -28.329 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: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -428.620081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.620081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.620081 (E_RNA) where: Base-Base interactions energy: -282.364 where: short stacking energy: -134.684 Base-Backbone interact. energy: -0.607 local terms energy: -145.649431 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -41.419 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: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -380.579461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.579461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.579461 (E_RNA) where: Base-Base interactions energy: -252.253 where: short stacking energy: -99.819 Base-Backbone interact. energy: -0.083 local terms energy: -128.243901 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -26.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -307.379120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.379120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.379120 (E_RNA) where: Base-Base interactions energy: -204.908 where: short stacking energy: -84.806 Base-Backbone interact. energy: -0.092 local terms energy: -102.379032 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -13.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -243.938626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.938626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.938626 (E_RNA) where: Base-Base interactions energy: -140.612 where: short stacking energy: -79.648 Base-Backbone interact. energy: -0.831 local terms energy: -102.495174 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -13.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -144.748750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.748750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.748750 (E_RNA) where: Base-Base interactions energy: -63.439 where: short stacking energy: -49.707 Base-Backbone interact. energy: 0.346 local terms energy: -81.655424 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -4.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -130.154444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.154444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.154444 (E_RNA) where: Base-Base interactions energy: -56.996 where: short stacking energy: -50.701 Base-Backbone interact. energy: -0.811 local terms energy: -72.348311 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: 3.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -448.644316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.644316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.644316 (E_RNA) where: Base-Base interactions energy: -300.958 where: short stacking energy: -133.816 Base-Backbone interact. energy: -1.500 local terms energy: -146.186790 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -37.992 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: 495 Temperature: 0.950000 Total energy: -460.035035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.035035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.035035 (E_RNA) where: Base-Base interactions energy: -317.154 where: short stacking energy: -137.436 Base-Backbone interact. energy: -0.377 local terms energy: -142.504378 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -447.357394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.357394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.357394 (E_RNA) where: Base-Base interactions energy: -296.431 where: short stacking energy: -136.006 Base-Backbone interact. energy: -0.197 local terms energy: -150.729377 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -434.337082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.337082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.337082 (E_RNA) where: Base-Base interactions energy: -293.039 where: short stacking energy: -129.103 Base-Backbone interact. energy: -0.067 local terms energy: -141.231467 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -449.850093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.850093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.850093 (E_RNA) where: Base-Base interactions energy: -322.100 where: short stacking energy: -132.641 Base-Backbone interact. energy: -0.741 local terms energy: -127.008945 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -383.901394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.901394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.901394 (E_RNA) where: Base-Base interactions energy: -265.079 where: short stacking energy: -119.030 Base-Backbone interact. energy: -0.150 local terms energy: -118.672178 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -308.209510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.209510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.209510 (E_RNA) where: Base-Base interactions energy: -199.387 where: short stacking energy: -86.093 Base-Backbone interact. energy: -0.495 local terms energy: -108.328290 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -13.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -153.919247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.919247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.919247 (E_RNA) where: Base-Base interactions energy: -63.769 where: short stacking energy: -53.282 Base-Backbone interact. energy: -0.631 local terms energy: -89.519476 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -4.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -217.187869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.187869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.187869 (E_RNA) where: Base-Base interactions energy: -122.941 where: short stacking energy: -63.313 Base-Backbone interact. energy: -0.208 local terms energy: -94.038883 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -9.303 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: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -126.468621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.468621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.468621 (E_RNA) where: Base-Base interactions energy: -45.913 where: short stacking energy: -41.155 Base-Backbone interact. energy: 4.960 local terms energy: -85.515156 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: 3.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -474.993286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.993286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.993286 (E_RNA) where: Base-Base interactions energy: -322.439 where: short stacking energy: -143.664 Base-Backbone interact. energy: -0.644 local terms energy: -151.909943 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -460.806277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.806277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.806277 (E_RNA) where: Base-Base interactions energy: -303.289 where: short stacking energy: -141.459 Base-Backbone interact. energy: -0.079 local terms energy: -157.438204 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -448.814032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.814032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.814032 (E_RNA) where: Base-Base interactions energy: -295.394 where: short stacking energy: -144.918 Base-Backbone interact. energy: -0.046 local terms energy: -153.374548 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -426.700650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.700650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.700650 (E_RNA) where: Base-Base interactions energy: -288.936 where: short stacking energy: -116.013 Base-Backbone interact. energy: -0.258 local terms energy: -137.506763 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -416.319249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.319249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.319249 (E_RNA) where: Base-Base interactions energy: -295.818 where: short stacking energy: -120.538 Base-Backbone interact. energy: 1.481 local terms energy: -121.981727 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -30.499 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: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -397.292536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.292536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.292536 (E_RNA) where: Base-Base interactions energy: -273.580 where: short stacking energy: -114.667 Base-Backbone interact. energy: -0.137 local terms energy: -123.575034 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -28.236 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: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -326.101820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.101820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.101820 (E_RNA) where: Base-Base interactions energy: -225.711 where: short stacking energy: -102.196 Base-Backbone interact. energy: -0.426 local terms energy: -99.964192 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -22.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -204.215607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.215607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.215607 (E_RNA) where: Base-Base interactions energy: -101.027 where: short stacking energy: -65.538 Base-Backbone interact. energy: 0.536 local terms energy: -103.724567 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -6.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -223.291236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.291236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.291236 (E_RNA) where: Base-Base interactions energy: -129.059 where: short stacking energy: -68.329 Base-Backbone interact. energy: -0.235 local terms energy: -93.997911 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -14.744 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: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -130.529414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.529414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.529414 (E_RNA) where: Base-Base interactions energy: -54.910 where: short stacking energy: -46.343 Base-Backbone interact. energy: -1.203 local terms energy: -74.416254 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -12.456 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: 2.865 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: 497 Temperature: 0.900000 Total energy: -477.146094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.146094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.146094 (E_RNA) where: Base-Base interactions energy: -322.106 where: short stacking energy: -140.380 Base-Backbone interact. energy: -0.574 local terms energy: -154.465472 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -46.120 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: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -462.499939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.499939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.499939 (E_RNA) where: Base-Base interactions energy: -303.304 where: short stacking energy: -146.680 Base-Backbone interact. energy: 1.650 local terms energy: -160.846169 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -451.503338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.503338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.503338 (E_RNA) where: Base-Base interactions energy: -306.456 where: short stacking energy: -150.143 Base-Backbone interact. energy: -0.338 local terms energy: -144.709851 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -426.785157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.785157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.785157 (E_RNA) where: Base-Base interactions energy: -299.374 where: short stacking energy: -110.528 Base-Backbone interact. energy: -1.860 local terms energy: -125.551335 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -30.892 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: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -412.967555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.967555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.967555 (E_RNA) where: Base-Base interactions energy: -270.463 where: short stacking energy: -119.456 Base-Backbone interact. energy: -0.555 local terms energy: -141.949558 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -394.927998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.927998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.927998 (E_RNA) where: Base-Base interactions energy: -269.858 where: short stacking energy: -121.484 Base-Backbone interact. energy: 0.401 local terms energy: -125.471141 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -312.657255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.657255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.657255 (E_RNA) where: Base-Base interactions energy: -214.281 where: short stacking energy: -88.602 Base-Backbone interact. energy: -1.303 local terms energy: -97.073035 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -214.967709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.967709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.967709 (E_RNA) where: Base-Base interactions energy: -127.805 where: short stacking energy: -61.492 Base-Backbone interact. energy: 0.500 local terms energy: -87.662878 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -12.637 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: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -201.322476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.322476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.322476 (E_RNA) where: Base-Base interactions energy: -98.195 where: short stacking energy: -52.355 Base-Backbone interact. energy: -0.787 local terms energy: -102.340318 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -162.678467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.678467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.678467 (E_RNA) where: Base-Base interactions energy: -78.019 where: short stacking energy: -32.934 Base-Backbone interact. energy: -0.951 local terms energy: -83.708506 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: 6.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -469.801205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.801205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.801205 (E_RNA) where: Base-Base interactions energy: -318.791 where: short stacking energy: -146.626 Base-Backbone interact. energy: -0.721 local terms energy: -150.289416 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -467.003000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.003000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.003000 (E_RNA) where: Base-Base interactions energy: -309.533 where: short stacking energy: -143.912 Base-Backbone interact. energy: -0.230 local terms energy: -157.239535 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -433.900853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.900853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.900853 (E_RNA) where: Base-Base interactions energy: -298.531 where: short stacking energy: -125.464 Base-Backbone interact. energy: -1.348 local terms energy: -134.021243 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -30.778 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: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -437.233412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.233412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.233412 (E_RNA) where: Base-Base interactions energy: -290.689 where: short stacking energy: -139.389 Base-Backbone interact. energy: -0.056 local terms energy: -146.489015 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -416.043789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.043789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.043789 (E_RNA) where: Base-Base interactions energy: -278.728 where: short stacking energy: -120.755 Base-Backbone interact. energy: -0.102 local terms energy: -137.214096 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -39.431 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: 498 Temperature: 1.150000 Total energy: -391.246493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.246493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.246493 (E_RNA) where: Base-Base interactions energy: -263.696 where: short stacking energy: -121.756 Base-Backbone interact. energy: -0.651 local terms energy: -126.899998 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -299.682724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.682724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.682724 (E_RNA) where: Base-Base interactions energy: -201.368 where: short stacking energy: -89.914 Base-Backbone interact. energy: -0.365 local terms energy: -97.950279 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -222.111503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.111503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.111503 (E_RNA) where: Base-Base interactions energy: -123.132 where: short stacking energy: -71.063 Base-Backbone interact. energy: -1.428 local terms energy: -97.550804 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -9.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -212.900085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.900085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.900085 (E_RNA) where: Base-Base interactions energy: -132.282 where: short stacking energy: -68.824 Base-Backbone interact. energy: -0.441 local terms energy: -80.176893 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -9.746 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: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -197.019700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.019700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.019700 (E_RNA) where: Base-Base interactions energy: -103.095 where: short stacking energy: -52.611 Base-Backbone interact. energy: -0.458 local terms energy: -93.467569 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -477.299913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.299913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.299913 (E_RNA) where: Base-Base interactions energy: -328.198 where: short stacking energy: -145.022 Base-Backbone interact. energy: 1.146 local terms energy: -150.247884 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -23.769 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: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -449.333758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.333758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.333758 (E_RNA) where: Base-Base interactions energy: -298.380 where: short stacking energy: -148.327 Base-Backbone interact. energy: 0.998 local terms energy: -151.951378 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -444.818556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.818556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.818556 (E_RNA) where: Base-Base interactions energy: -321.203 where: short stacking energy: -135.127 Base-Backbone interact. energy: -0.184 local terms energy: -123.431754 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -34.681 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: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -427.268026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.268026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.268026 (E_RNA) where: Base-Base interactions energy: -289.266 where: short stacking energy: -125.176 Base-Backbone interact. energy: 0.112 local terms energy: -138.113557 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -420.124701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.124701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.124701 (E_RNA) where: Base-Base interactions energy: -288.396 where: short stacking energy: -133.223 Base-Backbone interact. energy: -0.233 local terms energy: -131.494839 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -390.986925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.986925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.986925 (E_RNA) where: Base-Base interactions energy: -262.280 where: short stacking energy: -112.420 Base-Backbone interact. energy: -0.461 local terms energy: -128.245768 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -30.001 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: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -286.122668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.122668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.122668 (E_RNA) where: Base-Base interactions energy: -178.653 where: short stacking energy: -73.849 Base-Backbone interact. energy: -1.246 local terms energy: -106.223740 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -15.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -233.782340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.782340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.782340 (E_RNA) where: Base-Base interactions energy: -147.246 where: short stacking energy: -77.893 Base-Backbone interact. energy: -0.262 local terms energy: -86.274298 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -9.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -246.402919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.402919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.402919 (E_RNA) where: Base-Base interactions energy: -149.370 where: short stacking energy: -72.471 Base-Backbone interact. energy: -0.257 local terms energy: -96.775937 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -10.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -216.064426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.064426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.064426 (E_RNA) where: Base-Base interactions energy: -129.094 where: short stacking energy: -72.886 Base-Backbone interact. energy: -0.099 local terms energy: -86.871768 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -10.346 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) out arg RESULTS//1/professor-e9f1f7e9_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -471.696884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.696884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.696884 (E_RNA) where: Base-Base interactions energy: -325.672 where: short stacking energy: -148.897 Base-Backbone interact. energy: 0.346 local terms energy: -146.370786 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -43.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -457.068243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.068243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.068243 (E_RNA) where: Base-Base interactions energy: -317.789 where: short stacking energy: -148.091 Base-Backbone interact. energy: -0.087 local terms energy: -139.192519 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -449.854998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.854998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.854998 (E_RNA) where: Base-Base interactions energy: -324.694 where: short stacking energy: -135.317 Base-Backbone interact. energy: -0.133 local terms energy: -125.027972 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -434.536872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.536872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.536872 (E_RNA) where: Base-Base interactions energy: -290.191 where: short stacking energy: -137.574 Base-Backbone interact. energy: -0.129 local terms energy: -144.216330 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -40.081 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: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -430.799823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.799823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.799823 (E_RNA) where: Base-Base interactions energy: -304.654 where: short stacking energy: -132.636 Base-Backbone interact. energy: -0.444 local terms energy: -125.702293 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -40.808 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: 500 Temperature: 1.150000 Total energy: -373.880694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.880694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.880694 (E_RNA) where: Base-Base interactions energy: -251.230 where: short stacking energy: -114.513 Base-Backbone interact. energy: -0.127 local terms energy: -122.523652 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -300.834667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.834667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.834667 (E_RNA) where: Base-Base interactions energy: -207.246 where: short stacking energy: -89.941 Base-Backbone interact. energy: 1.020 local terms energy: -94.608511 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -15.645 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: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -254.610099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.610099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.610099 (E_RNA) where: Base-Base interactions energy: -138.223 where: short stacking energy: -77.773 Base-Backbone interact. energy: -0.047 local terms energy: -116.339863 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -14.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -222.961494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.961494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.961494 (E_RNA) where: Base-Base interactions energy: -128.350 where: short stacking energy: -75.015 Base-Backbone interact. energy: -0.167 local terms energy: -94.443602 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -9.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -216.110490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.110490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.110490 (E_RNA) where: Base-Base interactions energy: -135.102 where: short stacking energy: -48.878 Base-Backbone interact. energy: -0.823 local terms energy: -80.185754 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -7.706 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -4.504 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)